1-(cyclopropylmethyl)-N-methyl-5-[1-methyl-3-(propan-2-yl)-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: 432903
• 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)C(C)C)C)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)C
• InChI: InChI=1S/C24H31N7O2S/c1-15(2)19-9-21(29(4)26-19)23(32)30-8-7-20-18(12-30)22(27-31(20)10-16-5-6-16)24(33)28(3)11-17-13-34-14-25-17/h9,13-16H,5-8,10-12H2,1-4H3
• InChIKey: BXJMUJNDIMCYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[1-methyl-3-(propan-2-yl)-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)-5-(5-isopropyl-2-methylpyrazole-3-carbonyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.8064533
• LogD (pH = 7.4): 1.8066682
• Log P: 1.8066709
• 摩尔折射率: 154.0577 cm^3
• 极化性: 48.90009 Å^3
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.74
• LOG S: -5.58
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6