1-ethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 749043
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c12n(nc(c1)CNC(=O)C1N(CC)CCCC1)CCCN(C2)CC(C)C
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H35N5O/c1-4-24-10-6-5-8-19(24)20(26)21-13-17-12-18-15-23(14-16(2)3)9-7-11-25(18)22-17/h12,16,19H,4-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: DXWFHIACRZVYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine-2-carboxamide
• 别名: 1-ethyl-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.932077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3712063
• LogD (pH = 7.4): 0.1033923
• Log P: 1.7319576
• 摩尔折射率: 117.4821 cm^3
• 极化性: 41.1599 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6