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

• ChemBase编号: 748282
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H20N4O3/c26-20(17-7-5-16(6-8-17)19-22-13-23-24-19)25-10-9-15(12-25)11-14-1-3-18(4-2-14)21(27)28/h1-8,13,15H,9-12H2,(H,27,28)(H,22,23,24)
• InChIKey: XVITVZWNFUCZJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0691767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6725041
• LogD (pH = 7.4): -0.028131839
• Log P: 3.1173556
• 摩尔折射率: 117.1672 cm^3
• 极化性: 39.761654 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 2.5
• LOG S: -4.08
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5