2-chloro-4-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenol

• ChemBase编号: 487516
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(cc1)O)Cl)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H20ClN3O2/c1-18-9-13(8-17-18)11-19(5-6-21-2)10-12-3-4-15(20)14(16)7-12/h3-4,7-9,20H,5-6,10-11H2,1-2H3
• InChIKey: NHKRAQZUCUSVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}phenol
• 别名: 2-chloro-4-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.047544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44356254
• LogD (pH = 7.4): 1.9145168
• Log P: 1.8904971
• 摩尔折射率: 95.9459 cm^3
• 极化性: 32.412453 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.93
• LOG S: -1.52
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7