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

• ChemBase编号: 430136
• 分子式: C22H25N5O4S
• 平均质量: 455.53
• 单一同位素质量: 455.16272531
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1oc(cc1)OC)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C22H25N5O4S/c1-25(10-15-12-32-13-23-15)22(29)20-16-11-26(21(28)18-5-6-19(30-2)31-18)8-7-17(16)27(24-20)9-14-3-4-14/h5-6,12-14H,3-4,7-11H2,1-2H3
• InChIKey: WLKDAUKUAXWGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(5-methoxyfuran-2-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-methoxyfuran-2-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-methoxy-2-furoyl)-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): 1.0756396
• LogD (pH = 7.4): 1.075782
• Log P: 1.0757837
• 摩尔折射率: 129.5913 cm^3
• 极化性: 44.340305 Å^3
• 极化表面积: 93.7 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: 1.07
• LOG S: -3.75
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 6