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

• ChemBase编号: 848471
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)CCCn2ncnc2)CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)CCCn1cncn1
• InChI: InChI=1S/C17H20N4O3/c22-16(6-3-8-21-12-18-11-19-21)20-9-7-13(10-20)14-4-1-2-5-15(14)17(23)24/h1-2,4-5,11-13H,3,6-10H2,(H,23,24)
• InChIKey: HCKXNSSTOLTFAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8894393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70542467
• LogD (pH = 7.4): -2.303538
• Log P: 0.7970645
• 摩尔折射率: 100.6539 cm^3
• 极化性: 33.42612 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.35
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6