2-(4-chloro-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 497645
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(C1)n1nc(cc1C)C)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-12-7-13(2)22(20-12)16-5-6-21(10-16)9-14-8-15(19)3-4-17(14)25-11-18(23)24/h3-4,7-8,16H,5-6,9-11H2,1-2H3,(H,23,24)
• InChIKey: WOFRGKPOTNXBBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-chloro-2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-chloro-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4152262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3760713
• LogD (pH = 7.4): -0.5789721
• Log P: -0.38023826
• 摩尔折射率: 107.2535 cm^3
• 极化性: 36.9492 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.13
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6