1-(difluoromethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 651602
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: c1(n(ncc1)C(F)F)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C18H20F2N4O/c1-4-14-11(3)13-8-10(2)7-12(16(13)23-14)9-21-17(25)15-5-6-22-24(15)18(19)20/h5-8,18,23H,4,9H2,1-3H3,(H,21,25)
• InChIKey: QNUAMQFUAFYMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.984382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8943396
• LogD (pH = 7.4): 3.8943431
• Log P: 3.8943431
• 摩尔折射率: 104.2781 cm^3
• 极化性: 34.990913 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.32
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5