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

• ChemBase编号: 854443
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(nn(c1CCc1nc2c([nH]1)cccc2)CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1nc2c([nH]1)cccc2)C1CCCC1
• InChI: InChI=1S/C18H21N5O2/c24-17(25)11-23-16(21-18(22-23)12-5-1-2-6-12)10-9-15-19-13-7-3-4-8-14(13)20-15/h3-4,7-8,12H,1-2,5-6,9-11H2,(H,19,20)(H,24,25)
• InChIKey: NMQPYSJCZQZGQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.769037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.207485
• LogD (pH = 7.4): 0.079804696
• Log P: 1.2763127
• 摩尔折射率: 103.5452 cm^3
• 极化性: 36.282757 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 2.37
• LOG S: -3.3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6