2-chloro-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 547675
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)O)Cl)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H20ClN3O/c1-13(21-11-15-8-9-19(24)18(20)10-15)17-12-22-23(14(17)2)16-6-4-3-5-7-16/h3-10,12-13,21,24H,11H2,1-2H3
• InChIKey: MAXKQXTVXCBBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 2-chloro-4-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)phenol
• 别名: 2-chloro-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.6152472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6099164
• LogD (pH = 7.4): 3.1749365
• Log P: 3.4020839
• 摩尔折射率: 98.6345 cm^3
• 极化性: 38.298702 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.8
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5