3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

• ChemBase编号: 651112
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(CC1)(c1ccccc1)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c21-16(22)6-8-20-12-14(10-18-20)11-19-9-7-17(23,13-19)15-4-2-1-3-5-15/h1-5,10,12,23H,6-9,11,13H2,(H,21,22)
• InChIKey: MGUUSJYFCIDZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]pyrazol-1-yl}propanoic acid
• 别名: 3-{4-[(3-hydroxy-3-phenylpyrrolidin-1-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7007902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7689512
• LogD (pH = 7.4): -1.7942308
• Log P: -1.765966
• 摩尔折射率: 97.6492 cm^3
• 极化性: 33.392693 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 0.16
• LOG S: -3.71
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6