2-(2-butyl-1H-imidazol-4-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase编号: 676852
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2n(Cc3n4c(nn3)CCC4)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1Cc1nnc2n1CCC2
• InChI: InChI=1S/C16H21N7/c1-2-3-5-13-18-10-12(19-13)16-17-7-9-22(16)11-15-21-20-14-6-4-8-23(14)15/h7,9-10H,2-6,8,11H2,1H3,(H,18,19)
• InChIKey: YCPZWIPHGYBZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-1H-imidazol-4-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(2-butyl-1H-imidazol-4-yl)-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• 别名: 2'-butyl-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.677254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0331424
• LogD (pH = 7.4): 1.3691802
• Log P: 1.3758019
• 摩尔折射率: 99.2068 cm^3
• 极化性: 33.452457 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 0.89
• LOG S: -2.23
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6