dimethyl({3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)amine

• ChemBase编号: 627010
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c([nH]nc1C1CCOCC1)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C16H22N4O/c1-20(2)11-12-4-3-5-14(10-12)16-17-15(18-19-16)13-6-8-21-9-7-13/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18,19)
• InChIKey: DRVJOACUISKOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({3-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-{3-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine

理论计算性质

JChem

• Acid pKa: 8.080997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.799399
• LogD (pH = 7.4): 0.8068877
• Log P: 1.347678
• 摩尔折射率: 95.9389 cm^3
• 极化性: 32.66216 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 1.63
• LOG S: -1.67
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4