(2-ethoxy-5-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenyl)methanol

• ChemBase编号: 784860
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cc(c(cc1)OCC)CO)C(C)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H31N3O2/c1-7-25-20-9-8-17(10-18(20)13-24)11-23(14(2)3)12-19-15(4)21-22(6)16(19)5/h8-10,14,24H,7,11-13H2,1-6H3
• InChIKey: NPUGEPUXLLAEFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19903983
• LogD (pH = 7.4): 1.5649226
• Log P: 2.6030772
• 摩尔折射率: 115.053 cm^3
• 极化性: 39.55859 Å^3
• 极化表面积: 50.52 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: 2.54
• LOG S: -2.88
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8