5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 335875
• 分子式: C25H33N7O2
• 平均质量: 463.57522
• 单一同位素质量: 463.26957333
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1nc(cc1C)C)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCn1nc(cc1C)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C25H33N7O2/c1-17(2)15-32-22-7-10-30(23(33)8-11-31-19(4)12-18(3)28-31)16-21(22)24(29-32)25(34)27-14-20-6-5-9-26-13-20/h5-6,9,12-13,17H,7-8,10-11,14-16H2,1-4H3,(H,27,34)
• InChIKey: BHZCWJYAYOEPMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1-isobutyl-N-(3-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1066757
• LogD (pH = 7.4): 1.1811829
• Log P: 1.1822348
• 摩尔折射率: 153.7187 cm^3
• 极化性: 49.267117 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.06
• LOG S: -6.19
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7