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

• ChemBase编号: 677554
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(nc(nc1COCC1OCCCC1)C(C)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1COCC1CCCCO1)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)18-20-17(12-23-11-16-6-4-5-9-24-16)22(21-18)15-7-8-19-14(3)10-15/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3
• InChIKey: CUYXJVDADKNNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[(oxan-2-ylmethoxy)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 4-{3-isopropyl-5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{3-isopropyl-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2214762
• LogD (pH = 7.4): 2.0493133
• Log P: 2.7047148
• 摩尔折射率: 93.604 cm^3
• 极化性: 36.37483 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.54
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6