N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 385760
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(C(=O)N(CC2(N3CCCCC3)CCCCC2)C)c2n(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnn2c1CCCC2)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-23(20(26)18-16-22-25-15-9-4-10-19(18)25)17-21(11-5-2-6-12-21)24-13-7-3-8-14-24/h16H,2-15,17H2,1H3
• InChIKey: LVQIHGKWZMSNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40344352
• LogD (pH = 7.4): 0.87377155
• Log P: 2.9842677
• 摩尔折射率: 117.4412 cm^3
• 极化性: 40.461025 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4