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

• ChemBase编号: 576608
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H31N3O/c1-15-19(16(2)23(6)21-15)14-22(5)13-18-9-7-17(8-10-18)11-12-20(3,4)24/h7-10,24H,11-14H2,1-6H3
• InChIKey: HWCAGNYPFFGYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-2-butanol

理论计算性质

JChem

• LogD (pH = 5.5): 0.4980113
• LogD (pH = 7.4): 2.2704325
• Log P: 3.060939
• 摩尔折射率: 113.0868 cm^3
• 极化性: 38.825302 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
• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.07
• LOG S: -3.22
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1