N-{1-[7-(1H-indole-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

• ChemBase ID: 538015
• Molecular Formular: C29H34N6O2
• Molecular Mass: 498.61926
• Monoisotopic Mass: 498.27432436
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C29H34N6O2/c1-18(2)13-25(31-28(36)23-15-19(3)14-20(4)16-23)27-33-32-26-8-10-34(11-12-35(26)27)29(37)22-6-5-21-7-9-30-24(21)17-22/h5-7,9,14-18,25,30H,8,10-13H2,1-4H3,(H,31,36)
• InChIKey: JWGLTMXEKFNGLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(1H-indole-6-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• IUPAC Traditional name: N-{1-[7-(1H-indole-6-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide
• Synonyms: N-{1-[7-(1H-indol-6-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}-3,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75109
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0995035
• LogD (pH = 7.4): 4.0995545
• Log P: 4.099555
• Molar Refractivity: 146.9186 cm^3
• Polarizability: 55.692215 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -7.96
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5