4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 410507
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)6-7-17(23)22-9-8-14(11-22)10-13-2-4-15(5-3-13)18(24)25/h2-5,14H,6-11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: GTTVYQHSGVIOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0865865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29205427
• LogD (pH = 7.4): -1.4118127
• Log P: 1.5246323
• 摩尔折射率: 94.4583 cm^3
• 极化性: 35.182682 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 1.49
• LOG S: -2.97
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 6