N-[(5-{[4-(propan-2-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase编号: 516089
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)19-9-7-18(8-10-19)15-26-11-4-12-27-22(16-26)13-21(25-27)14-24-23(28)20-5-3-6-20/h7-10,13,17,20H,3-6,11-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: HYFDQJOFKMWBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[4-(propan-2-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(4-isopropylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(4-isopropylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.210812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3211261
• LogD (pH = 7.4): 2.9818475
• Log P: 3.3708727
• 摩尔折射率: 124.4766 cm^3
• 极化性: 43.627365 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6