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

• ChemBase编号: 655862
• 分子式: C25H26N6OS
• 平均质量: 458.57854
• 单一同位素质量: 458.18888048
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C25H26N6OS/c32-25(28-13-23-27-10-12-33-23)24-20-16-30(11-8-22(20)31(29-24)14-17-5-6-17)15-18-7-9-26-21-4-2-1-3-19(18)21/h1-4,7,9-10,12,17H,5-6,8,11,13-16H2,(H,28,32)
• InChIKey: RQXNOHRPUWRIBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(quinolin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(quinolin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(4-quinolinylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.815334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66562927
• LogD (pH = 7.4): 2.3021321
• Log P: 2.6529949
• 摩尔折射率: 140.0286 cm^3
• 极化性: 50.028473 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.6
• LOG S: -5.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7