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

• ChemBase编号: 428331
• 分子式: C23H21ClN4O
• 平均质量: 404.89204
• 单一同位素质量: 404.14038899
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1cnccc1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1cccnc1
• InChI: InChI=1S/C23H21ClN4O/c1-29-20-10-8-19(9-11-20)28-16-18(15-26-14-17-5-4-12-25-13-17)23(27-28)21-6-2-3-7-22(21)24/h2-13,16,26H,14-15H2,1H3
• InChIKey: DAPUJKOVTVGNED-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}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7807008
• LogD (pH = 7.4): 3.4476194
• Log P: 4.603663
• 摩尔折射率: 116.1556 cm^3
• 极化性: 46.68751 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.1
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6