{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 501243
• 分子式: C22H21ClN4O2
• 平均质量: 408.88074
• 单一同位素质量: 408.13530361
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1onc(c1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1onc(c1)C
• InChI: InChI=1S/C22H21ClN4O2/c1-15-11-19(29-26-15)13-24-12-16-14-27(17-7-9-18(28-2)10-8-17)25-22(16)20-5-3-4-6-21(20)23/h3-11,14,24H,12-13H2,1-2H3
• InChIKey: PWQCPLPVULZATE-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}[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(3-methyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3555753
• LogD (pH = 7.4): 3.9388142
• Log P: 4.237252
• 摩尔折射率: 114.2235 cm^3
• 极化性: 45.291107 Å^3
• 极化表面积: 65.11 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: 3.49
• LOG S: -5.27
• 极化表面积: 65.11 Å^2
• 可自由旋转的化学键: 6