1-(cyclopropylmethyl)-N-methyl-5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 617086
• 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(C(=O)c1n(nc(c1)CCC)C)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)C
• InChI: InChI=1S/C24H31N7O2S/c1-4-5-17-10-21(29(3)26-17)23(32)30-9-8-20-19(13-30)22(27-31(20)11-16-6-7-16)24(33)28(2)12-18-14-34-15-25-18/h10,14-16H,4-9,11-13H2,1-3H3
• InChIKey: OJEUBFVIBPDYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(2-methyl-5-propylpyrazole-3-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): 1.7080204
• LogD (pH = 7.4): 1.7082503
• Log P: 1.7082533
• 摩尔折射率: 154.0842 cm^3
• 极化性: 48.900383 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: 1.86
• LOG S: -5.46
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6