[3-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

• ChemBase编号: 552952
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(Cc1c(C)cc(c(c1C)CO)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H29N3O/c1-6-21(10-17-9-20-22(7-2)11-17)12-18-14(3)8-15(4)19(13-23)16(18)5/h8-9,11,23H,6-7,10,12-13H2,1-5H3
• InChIKey: JJQVBMVGMCBTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• IUPAC传统名: [3-({ethyl[(1-ethylpyrazol-4-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• 别名: [3-({ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

理论计算性质

Provided by Chembridge

• Log P: 3.23
• LOG S: -3.25
• 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

JChem

• 摩尔折射率: 109.5534 cm^3
• 极化性: 36.980328 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: 15.066448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75607824
• LogD (pH = 7.4): 2.5203662
• Log P: 3.5535061