N-[(2-ethoxypyridin-3-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 357791
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-22-16-12(7-6-8-17-16)10-18-15(21)14-9-13(11(2)3)19-20(14)4/h6-9,11H,5,10H2,1-4H3,(H,18,21)
• InChIKey: QNALPGCZWWSCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.281528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0700233
• LogD (pH = 7.4): 2.0707018
• Log P: 2.0707107
• 摩尔折射率: 96.5879 cm^3
• 极化性: 32.09114 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.83
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6