4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 522040
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H25N3O2/c1-4-22-14(3)18(13(2)20-22)12-21-10-9-17(11-21)15-5-7-16(8-6-15)19(23)24/h5-8,17H,4,9-12H2,1-3H3,(H,23,24)
• InChIKey: IMCRHKIYTCDGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.927611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14673986
• LogD (pH = 7.4): -0.14058524
• Log P: -0.13876237
• 摩尔折射率: 107.3577 cm^3
• 极化性: 36.10207 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5