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

• ChemBase编号: 487398
• 分子式: C24H25N7O2S
• 平均质量: 475.566
• 单一同位素质量: 475.17904408
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1cc2nc[nH]c2cc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C24H25N7O2S/c1-29(10-17-12-34-14-27-17)24(33)22-18-11-30(7-6-21(18)31(28-22)9-15-2-3-15)23(32)16-4-5-19-20(8-16)26-13-25-19/h4-5,8,12-15H,2-3,6-7,9-11H2,1H3,(H,25,26)
• InChIKey: NRFJQSWHOCIBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazole-5-carbonyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-1,3-benzodiazole-5-carbonyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-5-ylcarbonyl)-1-(cyclopropylmethyl)-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

• Acid pKa: 11.746378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.275741
• LogD (pH = 7.4): 1.3687909
• Log P: 1.3701756
• 摩尔折射率: 140.3944 cm^3
• 极化性: 49.14923 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.29
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 6