N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 384008
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1[nH]nc(c1)C)F
• InChI: InChI=1S/C17H19FN4O/c1-4-14-10(3)13-7-12(18)6-11(16(13)20-14)8-19-17(23)15-5-9(2)21-22-15/h5-7,20H,4,8H2,1-3H3,(H,19,23)(H,21,22)
• InChIKey: UIBVSAMRVQCIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.872023
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.604372
• LogD (pH = 7.4): 2.603131
• Log P: 2.6045597
• 摩尔折射率: 88.8199 cm^3
• 极化性: 33.392544 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: 2.49
• LOG S: -3.62
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 4