2,6-dimethoxy-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 571097
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(c(c(cn1)C(NCc1cc(c(c(c1)OC)O)OC)C)C)c1ccccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccccc2)C)cc(c1O)OC
• InChI: InChI=1S/C21H25N3O3/c1-14(18-13-23-24(15(18)2)17-8-6-5-7-9-17)22-12-16-10-19(26-3)21(25)20(11-16)27-4/h5-11,13-14,22,25H,12H2,1-4H3
• InChIKey: XQALIUPFMWQQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 2,6-dimethoxy-4-({[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amino}methyl)phenol
• 别名: 2,6-dimethoxy-4-({[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.389484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6690927
• LogD (pH = 7.4): 2.3779979
• Log P: 3.0800462
• 摩尔折射率: 106.7561 cm^3
• 极化性: 41.452248 Å^3
• 极化表面积: 68.54 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: 6
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.2
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5