1-benzyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 737426
• 分子式: C18H20N10
• 平均质量: 376.4184
• 单一同位素质量: 376.18724069
• SMILES: c1(n(nc(n1)Cn1ncnc1)Cc1ccccc1)C1c2n(nnn2)CCCC1
• Canonical SMILES: C1CCn2c(C(C1)c1nc(nn1Cc1ccccc1)Cn1cncn1)nnn2
• InChI: InChI=1S/C18H20N10/c1-2-6-14(7-3-1)10-28-17(21-16(23-28)11-26-13-19-12-20-26)15-8-4-5-9-27-18(15)22-24-25-27/h1-3,6-7,12-13,15H,4-5,8-11H2
• InChIKey: GPMJJQHGMXPRSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8431134
• LogD (pH = 7.4): 1.8433443
• Log P: 1.8433473
• 摩尔折射率: 139.1102 cm^3
• 极化性: 37.91943 Å^3
• 极化表面积: 105.02 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: 0
• Log P: 0.03
• LOG S: -3.28
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 5