{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})amine

• ChemBase编号: 446197
• 分子式: C25H22ClN5O
• 平均质量: 443.92808
• 单一同位素质量: 443.15128803
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1n2c(nc1)cccc2)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1cnc2n1cccc2
• InChI: InChI=1S/C25H22ClN5O/c1-32-21-11-9-19(10-12-21)31-17-18(25(29-31)22-6-2-3-7-23(22)26)14-27-15-20-16-28-24-8-4-5-13-30(20)24/h2-13,16-17,27H,14-15H2,1H3
• InChIKey: YJHDQAISFCLGKJ-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}({imidazo[1,2-a]pyridin-3-ylmethyl})amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6782665
• LogD (pH = 7.4): 3.619407
• Log P: 4.52764
• 摩尔折射率: 128.0684 cm^3
• 极化性: 50.5327 Å^3
• 极化表面积: 56.38 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: 1
• Log P: 4.3
• LOG S: -5.52
• 极化表面积: 56.38 Å^2
• 可自由旋转的化学键: 6