2-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}-N-phenylacetamide

• ChemBase编号: 767050
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2C(CC(=O)Nc3ccccc3)COCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1[nH]nc(c1)c1cccn1C)Nc1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-25-9-5-8-19(25)17-13-18(24-23-17)21(28)26-10-11-29-14-16(26)12-20(27)22-15-6-3-2-4-7-15/h2-9,13,16H,10-12,14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: WQDMKAAUGCLRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]morpholin-3-yl}-N-phenylacetamide
• IUPAC传统名: 2-{4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]morpholin-3-yl}-N-phenylacetamide
• 别名: 2-(4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-morpholinyl)-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 9.339636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7425531
• LogD (pH = 7.4): 1.7377846
• Log P: 1.7426249
• 摩尔折射率: 110.5979 cm^3
• 极化性: 42.194935 Å^3
• 极化表面积: 92.25 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: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.29
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5