2-(1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

• ChemBase编号: 563338
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nnn(c1)Cc1ccc(C(=O)N2CCCC2)cc1)c1c(C(=O)O)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnc(c1)c1ccccc1C(=O)O)N1CCCC1
• InChI: InChI=1S/C21H20N4O3/c26-20(24-11-3-4-12-24)16-9-7-15(8-10-16)13-25-14-19(22-23-25)17-5-1-2-6-18(17)21(27)28/h1-2,5-10,14H,3-4,11-13H2,(H,27,28)
• InChIKey: YYGZHXDCNIFUMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.29659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9527732
• LogD (pH = 7.4): -0.28773257
• Log P: 3.1391516
• 摩尔折射率: 116.3642 cm^3
• 极化性: 40.364174 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: 0.82
• LOG S: -2.65
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5