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

• ChemBase编号: 384212
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(C(=O)N(C(c2[nH]c3c(c2)cccc3)C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C21H19FN4O/c1-13(19-11-14-6-3-4-9-18(14)24-19)26(2)21(27)17-12-23-25-20(17)15-7-5-8-16(22)10-15/h3-13,24H,1-2H3,(H,23,25)
• InChIKey: JDRNEEUADOTDLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.523418
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9109843
• LogD (pH = 7.4): 3.9106865
• Log P: 3.9110112
• 摩尔折射率: 103.5932 cm^3
• 极化性: 40.905888 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4