N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 590515
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1n(c(c(c1C)CCC(=O)NC1C(=O)Nc2c1c(ccc2)C)C)C
• Canonical SMILES: O=C(NC1C(=O)Nc2c1c(C)ccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H22N4O2/c1-10-6-5-7-14-16(10)17(18(24)19-14)20-15(23)9-8-13-11(2)21-22(4)12(13)3/h5-7,17H,8-9H2,1-4H3,(H,19,24)(H,20,23)
• InChIKey: RTXLIJJYNUHLIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.981664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6174576
• LogD (pH = 7.4): 1.6199359
• Log P: 1.619978
• 摩尔折射率: 105.0331 cm^3
• 极化性: 34.66713 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.35
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4