N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 670088
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccnc1N(C)C)C
• InChI: InChI=1S/C15H21N5O/c1-5-20-13(9-11(2)18-20)15(21)17-10-12-7-6-8-16-14(12)19(3)4/h6-9H,5,10H2,1-4H3,(H,17,21)
• InChIKey: PIEAAYOXAAUPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.364295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34688628
• LogD (pH = 7.4): 1.0644306
• Log P: 1.0929036
• 摩尔折射率: 95.3519 cm^3
• 极化性: 30.704733 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3