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

• ChemBase编号: 522094
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(n(ncc1)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccnn1C)C
• InChI: InChI=1S/C13H17N5O/c1-17(2)12-10(5-4-7-14-12)9-15-13(19)11-6-8-16-18(11)3/h4-8H,9H2,1-3H3,(H,15,19)
• InChIKey: LKZBBBAFUAQNKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14119117
• LogD (pH = 7.4): 0.5762537
• Log P: 0.6047254
• 摩尔折射率: 86.0118 cm^3
• 极化性: 27.109646 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3