(3R)-3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 318378
• 分子式: C14H15F3N4
• 平均质量: 296.2909096
• 单一同位素质量: 296.12488116
• SMILES: n1(c(nc(n1)C)[C@@H]1NCc2c(C1)cccc2)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)[C@@H]1NCc2c(C1)cccc2)CC(F)(F)F
• InChI: InChI=1S/C14H15F3N4/c1-9-19-13(21(20-9)8-14(15,16)17)12-6-10-4-2-3-5-11(10)7-18-12/h2-5,12,18H,6-8H2,1H3/t12-/m1/s1
• InChIKey: UFAHZRHHCAEFCQ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: (3R)-3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline
• 别名: (3R)-3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5021737
• LogD (pH = 7.4): 2.67086
• Log P: 2.7552176
• 摩尔折射率: 84.4525 cm^3
• 极化性: 26.728767 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.02
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3