2-[5-(4-chloro-2-methylphenoxymethyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 787427
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: n1c(nn(c1COc1c(cc(cc1)Cl)C)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1COc1ccc(cc1C)Cl)C1CC1
• InChI: InChI=1S/C15H16ClN3O3/c1-9-6-11(16)4-5-12(9)22-8-13-17-15(10-2-3-10)18-19(13)7-14(20)21/h4-6,10H,2-3,7-8H2,1H3,(H,20,21)
• InChIKey: AXSZLTZBNSNDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chloro-2-methylphenoxymethyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(4-chloro-2-methylphenoxymethyl)-3-cyclopropyl-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-[(4-chloro-2-methylphenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4253495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1194158
• LogD (pH = 7.4): -0.25432393
• Log P: 3.187188
• 摩尔折射率: 92.4925 cm^3
• 极化性: 30.997215 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: 2.13
• LOG S: -2.97
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6