2-(4-methyl-1H-imidazol-5-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazole

• ChemBase编号: 831357
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(c2n(Cc3n4c(nn3)CCCCC4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C15H19N7/c1-11-14(18-10-17-11)15-16-6-8-21(15)9-13-20-19-12-5-3-2-4-7-22(12)13/h6,8,10H,2-5,7,9H2,1H3,(H,17,18)
• InChIKey: QDQUUIFCLWWFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazole
• 别名: 3-[(5'-methyl-1H,3'H-2,4'-biimidazol-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: 12.180147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2954001
• LogD (pH = 7.4): 0.2044679
• Log P: 0.21772236
• 摩尔折射率: 94.9802 cm^3
• 极化性: 31.602245 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3