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

• ChemBase编号: 373011
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c12n(nc(c1)CNC(=O)N1CCCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c26-20(23-10-5-2-6-11-23)21-15-17-14-19-16-24(12-7-13-25(19)22-17)18-8-3-1-4-9-18/h14,18H,1-13,15-16H2,(H,21,26)
• InChIKey: NCCWEVJSYXTKOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.082528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6463534
• LogD (pH = 7.4): 1.1268816
• Log P: 1.9404688
• 摩尔折射率: 115.2993 cm^3
• 极化性: 40.04129 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.72
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3