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

• ChemBase编号: 443256
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)Cn2ncnc2)CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)Cn1cncn1
• InChI: InChI=1S/C16H18N4O3/c21-15(9-20-11-17-10-18-20)19-6-5-13(8-19)7-12-1-3-14(4-2-12)16(22)23/h1-4,10-11,13H,5-9H2,(H,22,23)
• InChIKey: IMMZHTODGYLXAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0739636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6045507
• LogD (pH = 7.4): -2.2789133
• Log P: 0.7447822
• 摩尔折射率: 95.8005 cm^3
• 极化性: 31.593996 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: 0.94
• LOG S: -2.29
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5