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

• ChemBase编号: 336785
• 分子式: C22H26N6O2S2
• 平均质量: 470.61084
• 单一同位素质量: 470.1558661
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1nc(sc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C22H26N6O2S2/c1-14-24-16(12-32-14)7-20(29)27-6-5-19-18(10-27)21(25-28(19)8-15-3-4-15)22(30)26(2)9-17-11-31-13-23-17/h11-13,15H,3-10H2,1-2H3
• InChIKey: WMPTVBMNCCQTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-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-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.2302891
• LogD (pH = 7.4): 1.2317717
• Log P: 1.2317907
• 摩尔折射率: 134.8124 cm^3
• 极化性: 46.50587 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.26
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7