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

• ChemBase编号: 504395
• 分子式: C16H16Cl2N6
• 平均质量: 363.24444
• 单一同位素质量: 362.0813499
• SMILES: c1(n2c(nn1)CCCCC2)Cn1nnc(c1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1c(Cl)cccc1c1nnn(c1)Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H16Cl2N6/c17-12-6-4-5-11(16(12)18)13-9-23(22-19-13)10-15-21-20-14-7-2-1-3-8-24(14)15/h4-6,9H,1-3,7-8,10H2
• InChIKey: LVEIILYFEQAWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole
• 别名: 3-{[4-(2,3-dichlorophenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4420602
• LogD (pH = 7.4): 3.4429822
• Log P: 3.442994
• 摩尔折射率: 106.2375 cm^3
• 极化性: 36.62816 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3