1-ethyl-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 534453
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cn(nc1)CC)cc2)c1ccc(cc1)F
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H21FN4O/c1-3-27-13-17(12-25-27)22(28)24-11-15-4-9-20-19(10-15)14(2)21(26-20)16-5-7-18(23)8-6-16/h4-10,12-13,26H,3,11H2,1-2H3,(H,24,28)
• InChIKey: JSFHDAXPDFCBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-N-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.380466
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.878802
• LogD (pH = 7.4): 3.8788145
• Log P: 3.8788152
• 摩尔折射率: 119.6555 cm^3
• 极化性: 42.569202 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: 4.07
• LOG S: -5.42
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5