[3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

• ChemBase编号: 411197
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(ncc1)C)C(NCc1c(c(c(cc1C)C)CO)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C18H27N3O2/c1-12-8-13(2)16(10-22)14(3)15(12)9-19-17(11-23-5)18-6-7-20-21(18)4/h6-8,17,19,22H,9-11H2,1-5H3
• InChIKey: CRXPWPMLPZRUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• IUPAC传统名: [3-({[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methanol
• 别名: [3-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-2,4,6-trimethylphenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1793664
• LogD (pH = 7.4): 1.879873
• Log P: 2.3896348
• 摩尔折射率: 105.3527 cm^3
• 极化性: 35.817722 Å^3
• 极化表面积: 59.31 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.37
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7