4-{[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl}morpholine

• ChemBase编号: 611682
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(n1)C)c1c(OC)cccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-22-20(25(23-15)17-7-3-4-8-18(17)26-2)19(16-6-5-9-21-14-16)24-10-12-27-13-11-24/h3-9,14,19H,10-13H2,1-2H3
• InChIKey: YSOMYPJPKPGKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl}morpholine
• IUPAC传统名: 4-{[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl](pyridin-3-yl)methyl}morpholine
• 别名: 4-[[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0861597
• LogD (pH = 7.4): 2.1128588
• Log P: 2.1132088
• 摩尔折射率: 103.8266 cm^3
• 极化性: 40.191185 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.17
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5