2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 693305
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H19N3O3/c22-17(16-9-15(19-20-16)11-5-6-11)21-8-7-12(10-21)13-3-1-2-4-14(13)18(23)24/h1-4,9,11-12H,5-8,10H2,(H,19,20)(H,23,24)
• InChIKey: UVWSXUCUPCXVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.882128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3421117
• LogD (pH = 7.4): -1.2580515
• Log P: 1.9687469
• 摩尔折射率: 89.8492 cm^3
• 极化性: 33.280083 Å^3
• 极化表面积: 86.29 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: 1.1
• LOG S: -2.51
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4