3-({1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 470451
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H20N4O3/c26-20(17-4-2-6-19(11-17)25-13-22-23-14-25)24-8-7-16(12-24)9-15-3-1-5-18(10-15)21(27)28/h1-6,10-11,13-14,16H,7-9,12H2,(H,27,28)
• InChIKey: PHXJZIWSROISEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 3-({1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 3-({1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0486093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6140964
• LogD (pH = 7.4): -1.0520931
• Log P: 2.0806768
• 摩尔折射率: 117.0592 cm^3
• 极化性: 39.767006 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.39
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5