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

• ChemBase编号: 678524
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1c(nn(c1CCc1cc2c(OCO2)cc1)CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1ccc2c(c1)OCO2)C1CCCC1
• InChI: InChI=1S/C18H21N3O4/c22-17(23)10-21-16(19-18(20-21)13-3-1-2-4-13)8-6-12-5-7-14-15(9-12)25-11-24-14/h5,7,9,13H,1-4,6,8,10-11H2,(H,22,23)
• InChIKey: POBUJERYYSJXLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6045573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.43808
• LogD (pH = 7.4): -0.013390528
• Log P: 3.1542087
• 摩尔折射率: 100.9762 cm^3
• 极化性: 34.49489 Å^3
• 极化表面积: 86.47 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: 2.83
• LOG S: -3.73
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 6