3-[1-(cyclohexylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid

• ChemBase编号: 645649
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1c(nn(c1CCC(=O)O)CC1CCCCC1)C1CCOCC1
• Canonical SMILES: OC(=O)CCc1nc(nn1CC1CCCCC1)C1CCOCC1
• InChI: InChI=1S/C17H27N3O3/c21-16(22)7-6-15-18-17(14-8-10-23-11-9-14)19-20(15)12-13-4-2-1-3-5-13/h13-14H,1-12H2,(H,21,22)
• InChIKey: ZGTCMHYQEWGVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid
• IUPAC传统名: 3-[2-(cyclohexylmethyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]propanoic acid
• 别名: 3-[1-(cyclohexylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.212216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1999041
• LogD (pH = 7.4): -0.5355086
• Log P: 2.509342
• 摩尔折射率: 98.5896 cm^3
• 极化性: 33.502834 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: 2.2
• LOG S: -3.03
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6