4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 537518
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n2c(nn1)CCCCC2)Cn1nnc(c1)C(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(c1nnn(c1)Cc1nnc2n1CCCCC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N6O2/c1-14(9-15-6-7-17-18(10-15)28-13-27-17)16-11-25(24-21-16)12-20-23-22-19-5-3-2-4-8-26(19)20/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
• InChIKey: RJBLGFAZKJZSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole
• 别名: 3-({4-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-1H-1,2,3-triazol-1-yl}methyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7773879
• LogD (pH = 7.4): 2.7783155
• Log P: 2.7783275
• 摩尔折射率: 116.1195 cm^3
• 极化性: 39.331314 Å^3
• 极化表面积: 79.88 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.42
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 5