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

• ChemBase编号: 824165
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)CCn2cnnc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCn1cnnc1
• InChI: InChI=1S/C17H20N4O3/c22-16(5-6-20-11-18-19-12-20)21-7-4-14(10-21)8-13-2-1-3-15(9-13)17(23)24/h1-3,9,11-12,14H,4-8,10H2,(H,23,24)
• InChIKey: YBBLIECNHJSPMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0525684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9864358
• LogD (pH = 7.4): -2.6525478
• Log P: 0.4801316
• 摩尔折射率: 90.4901 cm^3
• 极化性: 33.435005 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: 1.1
• LOG S: -2.53
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6