[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 608905
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc2OC(Oc2cc1)(F)F)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H18F2N4O2/c1-10(2)21-9-18-19-14(21)8-20(3)7-11-4-5-12-13(6-11)23-15(16,17)22-12/h4-6,9-10H,7-8H2,1-3H3
• InChIKey: UIDJGMBVEPJGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl](methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(2,2-difluoro-1,3-benzodioxol-5-yl)methyl][(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0562782
• LogD (pH = 7.4): 2.630856
• Log P: 2.6463974
• 摩尔折射率: 79.6122 cm^3
• 极化性: 30.352743 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.91
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5