3-[(4-methoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 738825
• 分子式: C17H21F3N4O
• 平均质量: 354.3700496
• 单一同位素质量: 354.16674597
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)CN1CCCC1)CC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)CN1CCCC1)CC(F)(F)F
• InChI: InChI=1S/C17H21F3N4O/c1-25-14-6-4-13(5-7-14)10-15-21-16(11-23-8-2-3-9-23)24(22-15)12-17(18,19)20/h4-7H,2-3,8-12H2,1H3
• InChIKey: DQDCGYGQWQCZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(4-methoxybenzyl)-5-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5077074
• LogD (pH = 7.4): 3.1939287
• Log P: 3.2158399
• 摩尔折射率: 100.8058 cm^3
• 极化性: 32.99365 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.61
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7