4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 566035
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(n2c(nn1)CCCCC2)Cn1nnc(c2n[nH]c(c2)CC(C)C)c1
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)Cc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C17H24N8/c1-12(2)8-13-9-14(19-18-13)15-10-24(23-20-15)11-17-22-21-16-6-4-3-5-7-25(16)17/h9-10,12H,3-8,11H2,1-2H3,(H,18,19)
• InChIKey: AILFUKZBJNKGMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3776615
• LogD (pH = 7.4): 2.3785932
• Log P: 2.3786106
• 摩尔折射率: 108.7666 cm^3
• 极化性: 36.93297 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.44
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5