N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,3,5-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 594601
• 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(cc2)C)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C22H21FN4O/c1-13-4-9-19-18(10-13)14(2)20(25-19)22(28)27(3)12-16-11-24-26-21(16)15-5-7-17(23)8-6-15/h4-11,25H,12H2,1-3H3,(H,24,26)
• InChIKey: DZWKDMYGUAUYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,3,5-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,3,5-trimethyl-1H-indole-2-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,3,5-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.675628
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5211573
• LogD (pH = 7.4): 4.521277
• Log P: 4.521279
• 摩尔折射率: 109.2568 cm^3
• 极化性: 42.58815 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: -4.19
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4