N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 396591
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C)C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H23FN4O/c1-12-17(13(2)24(4)22-12)6-8-19(25)23(3)11-16-10-14-9-15(20)5-7-18(14)21-16/h5,7,9-10,21H,6,8,11H2,1-4H3
• InChIKey: WLHUQWWVCTWHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.722594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3381817
• LogD (pH = 7.4): 2.34067
• Log P: 2.340702
• 摩尔折射率: 108.0198 cm^3
• 极化性: 37.276928 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.56
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5