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

• ChemBase编号: 549629
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: n1c(n(nc1c1cnccc1)Cc1cc(Cl)ccc1)C1COCC1
• Canonical SMILES: Clc1cccc(c1)Cn1nc(nc1C1CCOC1)c1cccnc1
• InChI: InChI=1S/C18H17ClN4O/c19-16-5-1-3-13(9-16)11-23-18(15-6-8-24-12-15)21-17(22-23)14-4-2-7-20-10-14/h1-5,7,9-10,15H,6,8,11-12H2
• InChIKey: IBGDKKATHWYLES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3159056
• LogD (pH = 7.4): 3.3226268
• Log P: 3.3227134
• 摩尔折射率: 115.2435 cm^3
• 极化性: 36.10054 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.16
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4