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

• ChemBase编号: 684610
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(=O)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C16H19N5O3/c1-11(22)13-9-14(20-19-13)16(23)18-10-12-3-2-4-17-15(12)21-5-7-24-8-6-21/h2-4,9H,5-8,10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: GKNTWIGZGGUSIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8701844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4614018
• LogD (pH = 7.4): 0.05899543
• Log P: 0.098504685
• 摩尔折射率: 89.9011 cm^3
• 极化性: 32.797092 Å^3
• 极化表面积: 100.21 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: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -3.63
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5