N-cyclopropyl-2-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 618965
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC1C(=O)Nc2c1ccc(c2)F)C1CC1
• Canonical SMILES: Fc1ccc2c(c1)NC(=O)C2CC(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23FN4O2/c1-11-17(12(2)24(3)23-11)10-25(14-5-6-14)19(26)9-16-15-7-4-13(21)8-18(15)22-20(16)27/h4,7-8,14,16H,5-6,9-10H2,1-3H3,(H,22,27)
• InChIKey: YDAWCGTYNWJMCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.477083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4692327
• LogD (pH = 7.4): 1.4712743
• Log P: 1.471304
• 摩尔折射率: 112.7262 cm^3
• 极化性: 37.39856 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5