3-butyl-1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)urea

• ChemBase编号: 847453
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(NC(=O)NCCCC)cc1
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C17H23N5O/c1-2-3-9-19-17(23)20-13-6-4-12(5-7-13)16-21-14-8-10-18-11-15(14)22-16/h4-7,18H,2-3,8-11H2,1H3,(H,21,22)(H2,19,20,23)
• InChIKey: JFYHEFFTXRHAES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)urea
• IUPAC传统名: 3-butyl-1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)urea
• 别名: N-butyl-N'-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.229772
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.8614134
• LogD (pH = 7.4): 0.8634839
• Log P: 1.7022948
• 摩尔折射率: 102.4477 cm^3
• 极化性: 35.18423 Å^3
• 极化表面积: 81.84 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: 3
• 质子供体: 4
• Log P: 1.98
• LOG S: -3.18
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 5