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

• ChemBase编号: 658546
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H19FN4O/c1-25(11-12-26-10-9-15-5-2-3-8-19(15)26)21(27)18-14-23-24-20(18)16-6-4-7-17(22)13-16/h2-10,13-14H,11-12H2,1H3,(H,23,24)
• InChIKey: DJPYBJOYDDCDAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.569411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8753324
• LogD (pH = 7.4): 3.8750668
• Log P: 3.8753588
• 摩尔折射率: 103.67 cm^3
• 极化性: 40.9085 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5