2-(4-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 499730
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1c(CN(C)C)cccc1)C
• Canonical SMILES: OCCn1nc(c(c1)CN(Cc1ccccc1CN(C)C)C)C
• InChI: InChI=1S/C18H28N4O/c1-15-18(14-22(19-15)9-10-23)13-21(4)12-17-8-6-5-7-16(17)11-20(2)3/h5-8,14,23H,9-13H2,1-4H3
• InChIKey: UNZGUDGLEOHFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[({2-[(dimethylamino)methyl]phenyl}methyl)(methyl)amino]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[{2-[(dimethylamino)methyl]benzyl}(methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9432032
• LogD (pH = 7.4): -0.57304645
• Log P: 1.4496406
• 摩尔折射率: 107.5432 cm^3
• 极化性: 36.81504 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.83
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8