3-{[1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 753123
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H19N5O3/c24-16-8-15(21-18-19-11-20-23(16)18)10-22-5-4-13(9-22)6-12-2-1-3-14(7-12)17(25)26/h1-3,7-8,11,13H,4-6,9-10H2,(H,25,26)(H,19,20,21)
• InChIKey: JZZQLXJPWGNAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid
• 别名: 3-({1-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-3-pyrrolidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8961315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.84271574
• LogD (pH = 7.4): -0.8756921
• Log P: -0.8378825
• 摩尔折射率: 99.2754 cm^3
• 极化性: 35.735878 Å^3
• 极化表面积: 100.35 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: 6
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.63
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 5