N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide

• ChemBase ID: 417751
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: c1(n2c(nn1)CCN(Cc1cc3c(OCO3)cc1)CC2)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C21H29N5O3/c1-4-19(27)22-20(14(2)3)21-24-23-18-7-8-25(9-10-26(18)21)12-15-5-6-16-17(11-15)29-13-28-16/h5-6,11,14,20H,4,7-10,12-13H2,1-3H3,(H,22,27)
• InChIKey: PXHDLYHOAVJRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide
• IUPAC Traditional name: N-{1-[7-(2H-1,3-benzodioxol-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide
• Synonyms: N-{1-[7-(1,3-benzodioxol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5947027
• LogD (pH = 7.4): 1.1447613
• Log P: 1.7203346
• Molar Refractivity: 110.4659 cm^3
• Polarizability: 42.282135 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.73
• LOG S: -2.75
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 4