2-[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2H-1,2,3,4-tetrazole

• ChemBase编号: 859242
• 分子式: C11H17N7
• 平均质量: 247.29958
• 单一同位素质量: 247.15454358
• SMILES: n1c(n(nc1C1CC1)CCCC)Cn1nncn1
• Canonical SMILES: CCCCn1nc(nc1Cn1nncn1)C1CC1
• InChI: InChI=1S/C11H17N7/c1-2-3-6-17-10(7-18-13-8-12-16-18)14-11(15-17)9-4-5-9/h8-9H,2-7H2,1H3
• InChIKey: DJMTWUHXCVATDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2H-1,2,3,4-tetrazole
• IUPAC传统名: 2-[(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrazole
• 别名: 2-[(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-2H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8321761
• LogD (pH = 7.4): 1.8322252
• Log P: 1.8322258
• 摩尔折射率: 91.1394 cm^3
• 极化性: 24.724085 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.03
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6