3-cyclopentyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 650634
• 分子式: C16H22F3N5
• 平均质量: 341.3745896
• 单一同位素质量: 341.18273039
• SMILES: n1c(n(nc1C1CCCC1)CC(F)(F)F)CC(n1c(ncc1)C)C
• Canonical SMILES: CC(n1ccnc1C)Cc1nc(nn1CC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C16H22F3N5/c1-11(23-8-7-20-12(23)2)9-14-21-15(13-5-3-4-6-13)22-24(14)10-16(17,18)19/h7-8,11,13H,3-6,9-10H2,1-2H3
• InChIKey: HKINDSOYZMJYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-5-[2-(2-methylimidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-cyclopentyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3715768
• LogD (pH = 7.4): 3.228928
• Log P: 3.4692075
• 摩尔折射率: 96.1612 cm^3
• 极化性: 31.119112 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6