3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 541934
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)C(=O)N(c1ccccc1)C
• Canonical SMILES: O=C(c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)N(c1ccccc1)C
• InChI: InChI=1S/C21H20N4O3/c1-24(15-5-3-2-4-6-15)21(26)20-22-19(14-7-8-14)23-25(20)16-9-10-17-18(13-16)28-12-11-27-17/h2-6,9-10,13-14H,7-8,11-12H2,1H3
• InChIKey: AJIHARBOCWDCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenyl-1,2,4-triazole-3-carboxamide
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.281046
• LogD (pH = 7.4): 3.2810462
• Log P: 3.2810462
• 摩尔折射率: 104.7014 cm^3
• 极化性: 40.011593 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 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: -4.41
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4