(1-{1-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}cyclopropyl)methanol

• ChemBase编号: 548007
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(n(nc1C1CCOCC1)Cc1c(C)cccc1)C1(CC1)CO
• Canonical SMILES: OCC1(CC1)c1nc(nn1Cc1ccccc1C)C1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c1-14-4-2-3-5-16(14)12-22-18(19(13-23)8-9-19)20-17(21-22)15-6-10-24-11-7-15/h2-5,15,23H,6-13H2,1H3
• InChIKey: BKMRFRGVMNFUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2-methylphenyl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}cyclopropyl)methanol
• IUPAC传统名: (1-{2-[(2-methylphenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl}cyclopropyl)methanol
• 别名: {1-[1-(2-methylbenzyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 14.8109665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9674034
• LogD (pH = 7.4): 2.9675305
• Log P: 2.967532
• 摩尔折射率: 105.28 cm^3
• 极化性: 35.642086 Å^3
• 极化表面积: 60.17 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: 1
• Log P: 1.42
• LOG S: -2.8
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5