3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 578916
• 分子式: C14H15N7
• 平均质量: 281.3158
• 单一同位素质量: 281.13889352
• SMILES: c1(c2nnc(N3Cc4c([nH]cn4)CC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H15N7/c1-20-7-5-15-14(20)11-2-3-13(19-18-11)21-6-4-10-12(8-21)17-9-16-10/h2-3,5,7,9H,4,6,8H2,1H3,(H,16,17)
• InChIKey: OLISVPBEKIEUPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.035441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4027894
• LogD (pH = 7.4): 0.35363415
• Log P: 0.4127946
• 摩尔折射率: 91.4303 cm^3
• 极化性: 29.661892 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.42
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2