{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine

• ChemBase编号: 367510
• 分子式: C23H23ClN4OS
• 平均质量: 438.97292
• 单一同位素质量: 438.12811006
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNC(c1nc(sc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(c1csc(n1)C)C
• InChI: InChI=1S/C23H23ClN4OS/c1-15(22-14-30-16(2)26-22)25-12-17-13-28(18-8-10-19(29-3)11-9-18)27-23(17)20-6-4-5-7-21(20)24/h4-11,13-15,25H,12H2,1-3H3
• InChIKey: GERSQPYVLHQNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-methyl-1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.235
• LogD (pH = 7.4): 4.876536
• Log P: 5.253429
• 摩尔折射率: 121.9333 cm^3
• 极化性: 48.925957 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.01
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6