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

• ChemBase编号: 341999
• 分子式: C27H29N5OS
• 平均质量: 471.61706
• 单一同位素质量: 471.20928157
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1c2c(ccc1)cccc2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1cccc2)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C27H29N5OS/c1-30(15-22-17-34-18-28-22)27(33)26-24-16-31(12-11-25(24)32(29-26)13-19-9-10-19)14-21-7-4-6-20-5-2-3-8-23(20)21/h2-8,17-19H,9-16H2,1H3
• InChIKey: JIRUQZHQWBVXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(naphthalen-1-ylmethyl)-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-(naphthalen-1-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(1-naphthylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4779105
• LogD (pH = 7.4): 3.1993656
• Log P: 3.7167985
• 摩尔折射率: 147.605 cm^3
• 极化性: 52.7606 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.78
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7