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

• ChemBase编号: 741824
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CC1CC1
• InChI: InChI=1S/C20H24F2N4O/c1-2-23-20(27)19-15-12-25(11-14-16(21)4-3-5-17(14)22)9-8-18(15)26(24-19)10-13-6-7-13/h3-5,13H,2,6-12H2,1H3,(H,23,27)
• InChIKey: WUVIGTSXVUWVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(2,6-difluorophenyl)methyl]-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(2,6-difluorophenyl)methyl]-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2,6-difluorobenzyl)-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.118092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2640905
• LogD (pH = 7.4): 2.6723883
• Log P: 2.6811197
• 摩尔折射率: 112.1407 cm^3
• 极化性: 37.272316 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.89
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5