3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 442739
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(CCc1[nH]nc(c1C)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-13-14(2)21-22-16(13)5-6-17(24)20-12-15-4-3-7-19-18(15)23-8-10-25-11-9-23/h3-4,7H,5-6,8-12H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: CGHCJFFGSIGHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50921863
• LogD (pH = 7.4): 1.1541643
• Log P: 1.176167
• 摩尔折射率: 98.3094 cm^3
• 极化性: 36.412666 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.75
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6