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

• ChemBase编号: 357347
• 分子式: C26H26N6O2S
• 平均质量: 486.58864
• 单一同位素质量: 486.1837951
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1cc2c(nccc2)cc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)cccn2)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C26H26N6O2S/c1-30(13-20-15-35-16-28-20)26(34)24-21-14-31(10-8-23(21)32(29-24)12-17-4-5-17)25(33)19-6-7-22-18(11-19)3-2-9-27-22/h2-3,6-7,9,11,15-17H,4-5,8,10,12-14H2,1H3
• InChIKey: KVYIMMVIJQLBSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(quinoline-6-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)-N-methyl-5-(quinoline-6-carbonyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(6-quinolinylcarbonyl)-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): 2.2281904
• LogD (pH = 7.4): 2.2414007
• Log P: 2.2415721
• 摩尔折射率: 145.4052 cm^3
• 极化性: 51.423542 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 1.86
• LOG S: -5.09
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6