2-[3-(1-phenylcyclopropyl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 492968
• 分子式: C16H17N7O2
• 平均质量: 339.35188
• 单一同位素质量: 339.14437282
• SMILES: c1(nc(n(n1)CC(=O)O)CCn1nnnc1)C1(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1cnnn1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C16H17N7O2/c24-14(25)10-23-13(6-9-22-11-17-20-21-22)18-15(19-23)16(7-8-16)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,24,25)
• InChIKey: FYWBQLKBQAAINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-phenylcyclopropyl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(1-phenylcyclopropyl)-5-[2-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(1-phenylcyclopropyl)-5-[2-(1H-tetrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.442204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.51265013
• LogD (pH = 7.4): -1.8753111
• Log P: 1.3673294
• 摩尔折射率: 123.4497 cm^3
• 极化性: 33.03328 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.94
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 7