1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 611405
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1cc(n(n1)Cc1[nH]nc(c1)C(=O)N1CCC(C1)(O)c1ccccc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-6-4-5-7-18(14)21(28)8-9-25(13-21)20(27)19-11-17(22-23-19)12-26-16(3)10-15(2)24-26/h4-7,10-11,28H,8-9,12-13H2,1-3H3,(H,22,23)
• InChIKey: SCGDNXDEOOQZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.113381
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7815061
• LogD (pH = 7.4): 1.7761506
• Log P: 1.7843014
• 摩尔折射率: 119.7822 cm^3
• 极化性: 40.28652 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.01
• LOG S: -3.27
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4