1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 438294
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(n(ncc1)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1ccnn1C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C15H19N5O2/c1-19-13(4-6-18-19)15(21)17-11-12-3-2-5-16-14(12)20-7-9-22-10-8-20/h2-6H,7-11H2,1H3,(H,17,21)
• InChIKey: XXFISCCBTILAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.368412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27940267
• LogD (pH = 7.4): 0.36424196
• Log P: 0.386225
• 摩尔折射率: 95.0863 cm^3
• 极化性: 30.779509 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -3.38
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4