1-(cyclopropylmethyl)-5-(5-ethyl-1,2-oxazole-3-carbonyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 857316
• 分子式: C22H26N6O3S
• 平均质量: 454.54524
• 单一同位素质量: 454.17870972
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1noc(c1)CC)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C22H26N6O3S/c1-3-16-8-18(25-31-16)21(29)27-7-6-19-17(11-27)20(24-28(19)9-14-4-5-14)22(30)26(2)10-15-12-32-13-23-15/h8,12-14H,3-7,9-11H2,1-2H3
• InChIKey: WTGNECUGNJYATA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(5-ethyl-1,2-oxazole-3-carbonyl)-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-(5-ethyl-1,2-oxazole-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-[(5-ethyl-3-isoxazolyl)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

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -4.37
• 极化表面积: 97.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5562526
• LogD (pH = 7.4): 1.556395
• Log P: 1.5563968
• 摩尔折射率: 132.2276 cm^3
• 极化性: 44.53413 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7