1-methyl-3-(2-methylpropyl)-5-(2-methylpyrrolidine-1-carbonyl)-1H-pyrazole

• ChemBase编号: 668792
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(C(=O)N2C(CCC2)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC1C)C)C
• InChI: InChI=1S/C14H23N3O/c1-10(2)8-12-9-13(16(4)15-12)14(18)17-7-5-6-11(17)3/h9-11H,5-8H2,1-4H3
• InChIKey: HHDZUXWYYLWULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-5-(2-methylpyrrolidine-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 1-methyl-3-(2-methylpropyl)-5-(2-methylpyrrolidine-1-carbonyl)pyrazole
• 别名: 3-isobutyl-1-methyl-5-[(2-methyl-1-pyrrolidinyl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0048814
• LogD (pH = 7.4): 2.0049646
• Log P: 2.0049658
• 摩尔折射率: 84.0385 cm^3
• 极化性: 27.50286 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: 0.99
• LOG S: -1.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3