3-{methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}-1-phenylpropan-1-ol

• ChemBase编号: 445857
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1n(cc(n1)CN(CCC(c1ccccc1)O)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H22N4O/c1-22(13-12-19(24)16-8-4-2-5-9-16)14-17-15-23(21-20-17)18-10-6-3-7-11-18/h2-11,15,19,24H,12-14H2,1H3
• InChIKey: QEGIFVAXMBECMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino}-1-phenylpropan-1-ol
• 别名: 3-{methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}-1-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.443494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3792707
• LogD (pH = 7.4): 2.7192845
• Log P: 2.855155
• 摩尔折射率: 96.2377 cm^3
• 极化性: 37.49142 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.93
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7