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

• ChemBase ID: 605689
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CC1CCCCC1)NC(=O)C)C
• InChI: InChI=1S/C20H35N5O/c1-15(2)13-18(21-16(3)26)20-23-22-19-9-10-24(11-12-25(19)20)14-17-7-5-4-6-8-17/h15,17-18H,4-14H2,1-3H3,(H,21,26)
• InChIKey: SLXAKTIIUONPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.226779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9761136
• LogD (pH = 7.4): 0.6739983
• Log P: 2.1529903
• Molar Refractivity: 105.8825 cm^3
• Polarizability: 40.527447 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.65
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5