methyl 1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 544805
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(=O)n(c2c(n1Cc1nc(nn1C)C)cc(C(=O)OC)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)OC)Cc1nc(nn1C)C)CC
• InChI: InChI=1S/C18H24N6O3/c1-6-13(7-2)24-16-14(8-12(9-19-16)17(25)27-5)23(18(24)26)10-15-20-11(3)21-22(15)4/h8-9,13H,6-7,10H2,1-5H3
• InChIKey: CBMUKOBKUIZDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(1-ethylpropyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0502906
• LogD (pH = 7.4): 3.0506825
• Log P: 3.0506876
• 摩尔折射率: 111.2654 cm^3
• 极化性: 37.45288 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.91
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 7