4-{[1-(cyclohexylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase编号: 621313
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(nn(c1Cc1ccncc1)CC1CCCCC1)C1COCC1
• Canonical SMILES: C1CCC(CC1)Cn1nc(nc1Cc1ccncc1)C1CCOC1
• InChI: InChI=1S/C19H26N4O/c1-2-4-16(5-3-1)13-23-18(12-15-6-9-20-10-7-15)21-19(22-23)17-8-11-24-14-17/h6-7,9-10,16-17H,1-5,8,11-14H2
• InChIKey: RMWLZOHIPOIUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(cyclohexylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(cyclohexylmethyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 4-{[1-(cyclohexylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9479773
• LogD (pH = 7.4): 3.0087922
• Log P: 3.009639
• 摩尔折射率: 105.5063 cm^3
• 极化性: 36.039177 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.24
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5