(3-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}propyl)dimethylamine

• ChemBase编号: 791185
• 分子式: C17H21F3N4
• 平均质量: 338.3706496
• 单一同位素质量: 338.17183135
• SMILES: n1n(c(nc1C1CC1)CCCN(C)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(CCCc1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1)C
• InChI: InChI=1S/C17H21F3N4/c1-23(2)11-3-4-15-21-16(12-5-6-12)22-24(15)14-9-7-13(8-10-14)17(18,19)20/h7-10,12H,3-6,11H2,1-2H3
• InChIKey: DVNJQPUAABTATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}propyl)dimethylamine
• IUPAC传统名: (3-{5-cyclopropyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}propyl)dimethylamine
• 别名: (3-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5128925
• LogD (pH = 7.4): 1.9120909
• Log P: 3.9936996
• 摩尔折射率: 88.9152 cm^3
• 极化性: 32.882515 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6