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

• ChemBase编号: 838896
• 分子式: C12H17N7O2
• 平均质量: 291.30908
• 单一同位素质量: 291.14437282
• SMILES: n1c(nn(c1CCn1nnnc1)CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1cnnn1)C1CCCC1
• InChI: InChI=1S/C12H17N7O2/c20-11(21)7-19-10(5-6-18-8-13-16-17-18)14-12(15-19)9-3-1-2-4-9/h8-9H,1-7H2,(H,20,21)
• InChIKey: NAHYZRIRAVYVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-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-cyclopentyl-5-[2-(1,2,3,4-tetrazol-1-yl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopentyl-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: 3.4563372
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4285994
• LogD (pH = 7.4): -2.7845807
• Log P: 0.4238938
• 摩尔折射率: 97.5613 cm^3
• 极化性: 27.206745 Å^3
• 极化表面积: 111.61 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: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.48
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 6