N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 544096
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1(nc(cc1C)C)CCNC(=O)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C17H19N3O2/c1-11-9-12(2)20(19-11)8-7-18-17(22)15-10-16(21)14-6-4-3-5-13(14)15/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,22)
• InChIKey: FDKKPMZVHMKKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-oxo-1-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.333308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.033567
• LogD (pH = 7.4): 1.0365087
• Log P: 1.0365463
• 摩尔折射率: 95.4181 cm^3
• 极化性: 31.834839 Å^3
• 极化表面积: 63.99 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.1
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4