2-[3-cyclopentyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 562203
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(nn(c1CCOc1ccccc1)CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCOc1ccccc1)C1CCCC1
• InChI: InChI=1S/C17H21N3O3/c21-16(22)12-20-15(10-11-23-14-8-2-1-3-9-14)18-17(19-20)13-6-4-5-7-13/h1-3,8-9,13H,4-7,10-12H2,(H,21,22)
• InChIKey: BHYFLXSGFCMYSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6447911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2698544
• LogD (pH = 7.4): -0.22263625
• Log P: 2.9821985
• 摩尔折射率: 96.5479 cm^3
• 极化性: 32.747852 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.4
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7