ethyl 1-({[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-imidazole-2-carboxylate

• ChemBase编号: 676444
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1c(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C17H18N6O3/c1-3-26-17(25)16-19-8-9-22(16)11-15(24)20-14-10-12(2)21-23(14)13-6-4-5-7-18-13/h4-10H,3,11H2,1-2H3,(H,20,24)
• InChIKey: YCFCPUHAOYCJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]carbamoyl}methyl)-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-({[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]carbamoyl}methyl)imidazole-2-carboxylate
• 别名: ethyl 1-(2-{[3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-yl]amino}-2-oxoethyl)-1H-imidazole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.660967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2099923
• LogD (pH = 7.4): 1.2118062
• Log P: 1.2118317
• 摩尔折射率: 94.8856 cm^3
• 极化性: 35.233833 Å^3
• 极化表面积: 103.93 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: 1
• Log P: 0.91
• LOG S: -2.56
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 7