2-[1-(2H-1,3-benzodioxol-5-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 517845
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCO2)cc1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(nn1c1ccc2c(c1)OCO2)CC(=O)N
• InChI: InChI=1S/C18H24N6O3/c1-22-5-2-6-23(8-7-22)11-18-20-17(10-16(19)25)21-24(18)13-3-4-14-15(9-13)27-12-26-14/h3-4,9H,2,5-8,10-12H2,1H3,(H2,19,25)
• InChIKey: JAZASGBIDBTSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(1,3-benzodioxol-5-yl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.378387
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5780048
• LogD (pH = 7.4): -0.85333556
• Log P: 0.56314045
• 摩尔折射率: 100.9366 cm^3
• 极化性: 39.106693 Å^3
• 极化表面积: 98.74 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.49
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5