{2H-1,3-benzodioxol-5-yl[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}dimethylamine

• ChemBase编号: 753752
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(c1nc(nn1CC(F)(F)F)C1CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H19F3N4O2/c1-23(2)14(11-5-6-12-13(7-11)26-9-25-12)16-21-15(10-3-4-10)22-24(16)8-17(18,19)20/h5-7,10,14H,3-4,8-9H2,1-2H3
• InChIKey: KRFRQKYKKXVHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H-1,3-benzodioxol-5-yl[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}dimethylamine
• IUPAC传统名: {2H-1,3-benzodioxol-5-yl[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: 1-(1,3-benzodioxol-5-yl)-1-[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9546905
• LogD (pH = 7.4): 3.5185685
• Log P: 3.5335817
• 摩尔折射率: 99.6037 cm^3
• 极化性: 33.033947 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.35
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6