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

• ChemBase编号: 541356
• 分子式: C25H27N7OS
• 平均质量: 473.59318
• 单一同位素质量: 473.19977952
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C25H27N7OS/c1-16-21(29-20-5-3-2-4-19(20)28-16)15-31-10-8-22-18(14-31)24(30-32(22)13-17-6-7-17)25(33)27-12-23-26-9-11-34-23/h2-5,9,11,17H,6-8,10,12-15H2,1H3,(H,27,33)
• InChIKey: FWXOKJFFTIPOLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(3-methylquinoxalin-2-yl)methyl]-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-[(3-methylquinoxalin-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-methyl-2-quinoxalinyl)methyl]-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: 13.815326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3177911
• LogD (pH = 7.4): 2.0116055
• Log P: 2.034015
• 摩尔折射率: 141.569 cm^3
• 极化性: 50.908905 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 2.3
• LOG S: -5.87
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7