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

• ChemBase编号: 530638
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1[nH]nc(c1)C)cc2)c1c(F)cccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c1-12-9-19(26-25-12)21(27)23-11-14-7-8-18-16(10-14)13(2)20(24-18)15-5-3-4-6-17(15)22/h3-10,24H,11H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: DNCUDBFKPFYIEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.872081
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.4495146
• LogD (pH = 7.4): 3.448274
• Log P: 3.4497025
• 摩尔折射率: 104.1599 cm^3
• 极化性: 40.73552 Å^3
• 极化表面积: 73.57 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: 3
• Log P: 3.77
• LOG S: -5.06
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4