N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 368220
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1cccnc1N(CC)CC
• InChI: InChI=1S/C16H23N5O/c1-4-20(5-2)15-13(8-7-9-17-15)10-18-16(22)14-11-19-21(6-3)12-14/h7-9,11-12H,4-6,10H2,1-3H3,(H,18,22)
• InChIKey: LJPWZHJSTOLKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-1-ethylpyrazole-4-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.347208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0533274
• LogD (pH = 7.4): 1.7304325
• Log P: 1.7551482
• 摩尔折射率: 100.3801 cm^3
• 极化性: 32.620415 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3