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

• ChemBase编号: 451974
• 分子式: C26H25F2N5OS
• 平均质量: 493.5714064
• 单一同位素质量: 493.17478789
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(F)cccc1F)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)Cc1ccccc1)N(Cc1ncsc1)C
• InChI: InChI=1S/C26H25F2N5OS/c1-31(13-19-16-35-17-29-19)26(34)25-21-15-32(14-20-22(27)8-5-9-23(20)28)11-10-24(21)33(30-25)12-18-6-3-2-4-7-18/h2-9,16-17H,10-15H2,1H3
• InChIKey: UJWLENKQQASXMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-[(2,6-difluorophenyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(2,6-difluorobenzyl)-N-methyl-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): 3.5427415
• LogD (pH = 7.4): 3.947994
• Log P: 3.9566214
• 摩尔折射率: 144.2582 cm^3
• 极化性: 49.42415 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: 3.71
• LOG S: -4.67
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7