2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 504515
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(c(c1C)CC(=O)N1C(Cn2nccc2)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-20(17(2)26(23-16)18-8-4-3-5-9-18)14-21(27)25-13-6-10-19(25)15-24-12-7-11-22-24/h3-5,7-9,11-12,19H,6,10,13-15H2,1-2H3
• InChIKey: ZJWJWOPIVMTQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 3,5-dimethyl-4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1-pyrrolidinyl]ethyl}-1-phenyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3622653
• LogD (pH = 7.4): 2.363286
• Log P: 2.3632991
• 摩尔折射率: 117.2877 cm^3
• 极化性: 40.700577 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.02
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5