2-{[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 678871
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: n1(c(nc(n1)C)CC1OCCNC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1CC1CNCCO1)C
• InChI: InChI=1S/C15H19ClN4O/c1-10-7-12(16)3-4-14(10)20-15(18-11(2)19-20)8-13-9-17-5-6-21-13/h3-4,7,13,17H,5-6,8-9H2,1-2H3
• InChIKey: VESAPUKVDFQBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 2-{[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 2-{[1-(4-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10615519
• LogD (pH = 7.4): 1.6451823
• Log P: 2.5500374
• 摩尔折射率: 84.0833 cm^3
• 极化性: 32.524033 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.95
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3