4-methyl-2-{[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]methyl}phenol

• ChemBase编号: 580404
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(n[nH]c(c1)CN(Cc1c(ccc(c1)C)O)C)c1sccc1
• Canonical SMILES: CN(Cc1cc(C)ccc1O)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C17H19N3OS/c1-12-5-6-16(21)13(8-12)10-20(2)11-14-9-15(19-18-14)17-4-3-7-22-17/h3-9,21H,10-11H2,1-2H3,(H,18,19)
• InChIKey: QTPMGBVHJDQNHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 4-methyl-2-{[methyl({[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl})amino]methyl}phenol
• 别名: 4-methyl-2-[(methyl{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.178943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3329915
• LogD (pH = 7.4): 3.0854576
• Log P: 3.5413282
• 摩尔折射率: 91.4544 cm^3
• 极化性: 35.772408 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 3.64
• LOG S: -3.0
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5