N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 563895
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCC(n1nc(cc1C)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23FN4O/c1-11-8-12(2)24(22-11)13(3)10-21-19(25)18-14(4)16-9-15(20)6-7-17(16)23(18)5/h6-9,13H,10H2,1-5H3,(H,21,25)
• InChIKey: XSEABSKYBFCVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1,3-dimethylindole-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9204233
• LogD (pH = 7.4): 2.923177
• Log P: 2.923212
• 摩尔折射率: 108.3038 cm^3
• 极化性: 36.996117 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.540066

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.21
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4