1-(cyclohexylmethyl)-3-[2-(methylsulfanyl)ethyl]-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole

• ChemBase编号: 546949
• 分子式: C18H29N7S
• 平均质量: 375.53476
• 单一同位素质量: 375.22051496
• SMILES: c1(n(nc(n1)CCSC)CC1CCCCC1)C1c2n(nnn2)CCCC1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCCCn2c1nnn2)CC1CCCCC1
• InChI: InChI=1S/C18H29N7S/c1-26-12-10-16-19-17(25(21-16)13-14-7-3-2-4-8-14)15-9-5-6-11-24-18(15)20-22-23-24/h14-15H,2-13H2,1H3
• InChIKey: DTTQELJFPHHPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-[2-(methylsulfanyl)ethyl]-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(cyclohexylmethyl)-3-[2-(methylsulfanyl)ethyl]-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazole
• 别名: 9-{1-(cyclohexylmethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

Provided by Chembridge

• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 129.7474 cm^3
• 极化性: 39.837555 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8325105
• LogD (pH = 7.4): 3.8325799
• Log P: 3.8325808