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

• ChemBase编号: 586335
• 分子式: C17H19ClFN3O3
• 平均质量: 367.8024632
• 单一同位素质量: 367.10989738
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)C(Oc1c(cc(cc1)F)Cl)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C(Oc1ccc(cc1Cl)F)C)C1CCCC1
• InChI: InChI=1S/C17H19ClFN3O3/c1-10(25-14-7-6-12(19)8-13(14)18)17-20-16(11-4-2-3-5-11)21-22(17)9-15(23)24/h6-8,10-11H,2-5,9H2,1H3,(H,23,24)
• InChIKey: PZVIREQRSQAPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4308238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1374667
• LogD (pH = 7.4): 0.7596106
• Log P: 4.199326
• 摩尔折射率: 101.3636 cm^3
• 极化性: 34.51242 Å^3
• 极化表面积: 77.24 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: 1
• Log P: 3.08
• LOG S: -4.12
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6