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

• ChemBase编号: 756678
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H27N3O/c1-18(2,22)10-9-15-5-7-16(8-6-15)12-20(3)13-17-11-19-21(4)14-17/h5-8,11,14,22H,9-10,12-13H2,1-4H3
• InChIKey: QJPADURQZDFTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27981156
• LogD (pH = 7.4): 2.0419319
• Log P: 2.7300076
• 摩尔折射率: 103.3456 cm^3
• 极化性: 35.298016 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7