4-(6-methylhept-5-en-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 621319
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n2c(nn1)CCC2)Cn1nnc(c1)C(CCC=C(C)C)C
• Canonical SMILES: CC(=CCCC(c1nnn(c1)Cc1nnc2n1CCC2)C)C
• InChI: InChI=1S/C16H24N6/c1-12(2)6-4-7-13(3)14-10-21(20-17-14)11-16-19-18-15-8-5-9-22(15)16/h6,10,13H,4-5,7-9,11H2,1-3H3
• InChIKey: IUZJYCBELWTQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methylhept-5-en-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(6-methylhept-5-en-2-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,2,3-triazole
• 别名: 3-{[4-(1,5-dimethylhex-4-en-1-yl)-1H-1,2,3-triazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3463795
• LogD (pH = 7.4): 2.3472867
• Log P: 2.3472981
• 摩尔折射率: 100.2572 cm^3
• 极化性: 32.60408 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.6
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6