1-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 429273
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cn(nc2)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-10-15(2)25(22-14)17-8-9-23(13-17)20(26)16-11-21-24(12-16)18-6-4-5-7-19(18)27-3/h4-7,10-12,17H,8-9,13H2,1-3H3
• InChIKey: OUNPXBIZBFFOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidin-3-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidin-3-yl}-3,5-dimethylpyrazole
• 别名: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-pyrrolidinyl)-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7053257
• LogD (pH = 7.4): 1.7080648
• Log P: 1.7080997
• 摩尔折射率: 115.0549 cm^3
• 极化性: 39.33019 Å^3
• 极化表面积: 65.18 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: 0
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 4