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

• ChemBase编号: 339184
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-22-15(11-13(2)20-22)17(23)19-12-14-5-4-6-18-16(14)21-7-9-24-10-8-21/h4-6,11H,3,7-10,12H2,1-2H3,(H,19,23)
• InChIKey: SRJCQIQBNGZHGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20867477
• LogD (pH = 7.4): 0.85241884
• Log P: 0.8744031
• 摩尔折射率: 104.4264 cm^3
• 极化性: 34.36981 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.18
• LOG S: -4.16
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4