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

• ChemBase编号: 380312
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCn1nnnc1C
• InChI: InChI=1S/C17H21N5O3/c1-12-18-19-20-22(12)8-6-16(23)21-7-5-14(11-21)9-13-3-2-4-15(10-13)17(24)25/h2-4,10,14H,5-9,11H2,1H3,(H,24,25)
• InChIKey: GRTHWTZSDIORDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.044742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6286854
• LogD (pH = 7.4): -2.29495
• Log P: 0.83790785
• 摩尔折射率: 104.3397 cm^3
• 极化性: 34.35411 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.64
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6