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

• ChemBase编号: 394579
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(c1nc(nn1c1ccccc1)C1CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H22N4O2/c1-24(2)19(15-10-11-17-18(12-15)27-13-26-17)21-22-20(14-8-9-14)23-25(21)16-6-4-3-5-7-16/h3-7,10-12,14,19H,8-9,13H2,1-2H3
• InChIKey: FJHVJFSDZPGAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2H-1,3-benzodioxol-5-yl(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]dimethylamine
• IUPAC传统名: [2H-1,3-benzodioxol-5-yl(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: 1-(1,3-benzodioxol-5-yl)-1-(3-cyclopropyl-1-phenyl-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): 3.5244608
• LogD (pH = 7.4): 4.2157063
• Log P: 4.2379475
• 摩尔折射率: 103.6119 cm^3
• 极化性: 40.340504 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: 3.16
• LOG S: -3.53
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5