2-butyl-4-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 540444
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c12C(N(Cc3nc([nH]c3)CCCC)CCc1[nH]cn2)C1CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1C1CC1)nc[nH]2
• InChI: InChI=1S/C17H25N5/c1-2-3-4-15-18-9-13(21-15)10-22-8-7-14-16(20-11-19-14)17(22)12-5-6-12/h9,11-12,17H,2-8,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: RDZVWMLXJVYGGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07779585
• LogD (pH = 7.4): 1.8386862
• Log P: 2.001579
• 摩尔折射率: 87.3329 cm^3
• 极化性: 33.714123 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.22
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6