7-fluoro-N-(isoquinolin-5-ylmethyl)-N,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 325823
• 分子式: C21H18FN3O
• 平均质量: 347.3855232
• 单一同位素质量: 347.14339043
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H18FN3O/c1-13-16-7-4-8-18(22)20(16)24-19(13)21(26)25(2)12-15-6-3-5-14-11-23-10-9-17(14)15/h3-11,24H,12H2,1-2H3
• InChIKey: UNFVJKDIRXMQAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(isoquinolin-5-ylmethyl)-N,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-fluoro-N-(isoquinolin-5-ylmethyl)-N,3-dimethyl-1H-indole-2-carboxamide
• 别名: 7-fluoro-N-(5-isoquinolinylmethyl)-N,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.831194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.332845
• LogD (pH = 7.4): 3.4407692
• Log P: 3.4424021
• 摩尔折射率: 100.0573 cm^3
• 极化性: 39.69719 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3