(5-{[4-(dimethylamino)phenyl]methyl}-1-methyl-1H-1,2,4-triazol-3-yl)(phenyl)methanol

• ChemBase编号: 619214
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc(n(n1)C)Cc1ccc(N(C)C)cc1)C(c1ccccc1)O
• Canonical SMILES: Cn1nc(nc1Cc1ccc(cc1)N(C)C)C(c1ccccc1)O
• InChI: InChI=1S/C19H22N4O/c1-22(2)16-11-9-14(10-12-16)13-17-20-19(21-23(17)3)18(24)15-7-5-4-6-8-15/h4-12,18,24H,13H2,1-3H3
• InChIKey: PJFDKVYGWMSFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[4-(dimethylamino)phenyl]methyl}-1-methyl-1H-1,2,4-triazol-3-yl)(phenyl)methanol
• IUPAC传统名: (5-{[4-(dimethylamino)phenyl]methyl}-1-methyl-1,2,4-triazol-3-yl)(phenyl)methanol
• 别名: {5-[4-(dimethylamino)benzyl]-1-methyl-1H-1,2,4-triazol-3-yl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.395907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4268215
• LogD (pH = 7.4): 3.4987812
• Log P: 3.4997845
• 摩尔折射率: 108.4112 cm^3
• 极化性: 36.238564 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.85
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5