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

• ChemBase编号: 508601
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(nn(c1COCC1OCCC1)Cc1cc(ccc1)C)c1ccncc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1COCC1CCCO1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-16-4-2-5-17(12-16)13-25-20(15-26-14-19-6-3-11-27-19)23-21(24-25)18-7-9-22-10-8-18/h2,4-5,7-10,12,19H,3,6,11,13-15H2,1H3
• InChIKey: WBTHNHYZKTULPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3144073
• LogD (pH = 7.4): 3.3155138
• Log P: 3.315528
• 摩尔折射率: 126.1923 cm^3
• 极化性: 40.45313 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7