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

• ChemBase编号: 512180
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(cn(nc1)CC)CN(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C)Cc1cnn(c1)CC)CO
• InChI: InChI=1S/C18H27N3O/c1-4-18(14-22)20(11-16-10-19-21(5-2)12-16)13-17-9-7-6-8-15(17)3/h6-10,12,18,22H,4-5,11,13-14H2,1-3H3
• InChIKey: RPPHMKYRBISSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-ethyl-1H-pyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• IUPAC传统名: 2-{[(1-ethylpyrazol-4-yl)methyl][(2-methylphenyl)methyl]amino}butan-1-ol
• 别名: 2-[[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylbenzyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34456894
• LogD (pH = 7.4): 2.1022243
• Log P: 3.1862006
• 摩尔折射率: 103.1416 cm^3
• 极化性: 35.299316 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.04
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8