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

• ChemBase编号: 436597
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c2n[nH]c(c2)CC(C)C)ncc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1Cc1nnc2n1CCC2)C
• InChI: InChI=1S/C16H21N7/c1-11(2)8-12-9-13(19-18-12)16-17-5-7-22(16)10-15-21-20-14-4-3-6-23(14)15/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,18,19)
• InChIKey: JRIRTUFRDCRFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.08
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.71

JChem

• 摩尔折射率: 100.4931 cm^3
• 极化性: 33.445133 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.926389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4398124
• LogD (pH = 7.4): 1.5379539
• Log P: 1.5393896