(2-chlorophenyl)(3-cyclopentyl-1-methyl-1H-1,2,4-triazol-5-yl)methanol

• ChemBase编号: 481603
• 分子式: C15H18ClN3O
• 平均质量: 291.77592
• 单一同位素质量: 291.11383989
• SMILES: c1(nc(nn1C)C1CCCC1)C(c1c(Cl)cccc1)O
• Canonical SMILES: Cn1nc(nc1C(c1ccccc1Cl)O)C1CCCC1
• InChI: InChI=1S/C15H18ClN3O/c1-19-15(13(20)11-8-4-5-9-12(11)16)17-14(18-19)10-6-2-3-7-10/h4-5,8-10,13,20H,2-3,6-7H2,1H3
• InChIKey: FIOPXUPEFKESFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chlorophenyl)(3-cyclopentyl-1-methyl-1H-1,2,4-triazol-5-yl)methanol
• IUPAC传统名: (2-chlorophenyl)(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (2-chlorophenyl)(3-cyclopentyl-1-methyl-1H-1,2,4-triazol-5-yl)methanol

理论计算性质

JChem

• Acid pKa: 12.495878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6111164
• LogD (pH = 7.4): 3.611123
• Log P: 3.6111267
• 摩尔折射率: 90.6667 cm^3
• 极化性: 30.343733 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.8
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3