1-ethyl-3-methyl-4-(2-phenylpyrrolidine-1-carbonyl)-1H-pyrazole

• ChemBase编号: 656559
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)N2C(c3ccccc3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCC1c1ccccc1)C
• InChI: InChI=1S/C17H21N3O/c1-3-19-12-15(13(2)18-19)17(21)20-11-7-10-16(20)14-8-5-4-6-9-14/h4-6,8-9,12,16H,3,7,10-11H2,1-2H3
• InChIKey: OIPHOTVNWMRQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-(2-phenylpyrrolidine-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-methyl-4-(2-phenylpyrrolidine-1-carbonyl)pyrazole
• 别名: 1-ethyl-3-methyl-4-[(2-phenylpyrrolidin-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3771799
• LogD (pH = 7.4): 2.3773124
• Log P: 2.377314
• 摩尔折射率: 94.9971 cm^3
• 极化性: 31.565569 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3