5-[(1S,2R)-2-(butylcarbamoyl)cyclohexanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 403525
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@@H]2[C@H](C(=O)NCCCC)CCCC2)C1)C(=O)N
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2c(C1)c(n[nH]2)C(=O)N
• InChI: InChI=1S/C19H29N5O3/c1-2-3-9-21-18(26)12-6-4-5-7-13(12)19(27)24-10-8-15-14(11-24)16(17(20)25)23-22-15/h12-13H,2-11H2,1H3,(H2,20,25)(H,21,26)(H,22,23)/t12-,13+/m1/s1
• InChIKey: OMQMAPUGTRKIMI-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2R)-2-(butylcarbamoyl)cyclohexanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(1S,2R)-2-(butylcarbamoyl)cyclohexanecarbonyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-({(1S*,2R*)-2-[(butylamino)carbonyl]cyclohexyl}carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.54

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.077765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4891585
• LogD (pH = 7.4): 0.4097155
• Log P: 0.4902789
• 摩尔折射率: 102.5978 cm^3
• 极化性: 38.616383 Å^3
• 极化表面积: 121.18 Å^2