2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid

• ChemBase编号: 795269
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(CC(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(C1)CC(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-23-15-4-2-13(3-5-15)17-14(9-18-19-17)11-20-7-6-12(10-20)8-16(21)22/h2-5,9,12H,6-8,10-11H2,1H3,(H,18,19)(H,21,22)
• InChIKey: HYUKSHGLJZOAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid
• IUPAC传统名: (1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid
• 别名: (1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8798556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74921006
• LogD (pH = 7.4): -0.7438875
• Log P: -0.7421591
• 摩尔折射率: 87.7945 cm^3
• 极化性: 34.791565 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.4
• LOG S: -4.77
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6