1-(cyclopropylmethyl)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 436517
• 分子式: C24H31N7O2S
• 平均质量: 481.61364
• 单一同位素质量: 481.22599427
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)CCn1nc(cc1C)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H31N7O2S/c1-16-10-17(2)30(26-16)9-7-22(32)29-8-6-21-20(13-29)23(27-31(21)11-18-4-5-18)24(33)28(3)12-19-14-34-15-25-19/h10,14-15,18H,4-9,11-13H2,1-3H3
• InChIKey: VAVCRGPMXGTSEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8969469
• LogD (pH = 7.4): 0.900082
• Log P: 0.9001221
• 摩尔折射率: 153.6563 cm^3
• 极化性: 49.104153 Å^3
• 极化表面积: 89.15 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: 0
• Log P: 1.02
• LOG S: -5.0
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 8