ethyl 2-(4-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}morpholin-3-yl)acetate

• ChemBase编号: 462698
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3c(cc(cc3)C)C)cc2)C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H30N4O5/c1-4-36-25(32)14-23-17-35-12-11-30(23)27(34)20-6-8-22(9-7-20)31-16-21(15-28-31)29-26(33)24-10-5-18(2)13-19(24)3/h5-10,13,15-16,23H,4,11-12,14,17H2,1-3H3,(H,29,33)
• InChIKey: CXTCYPQEKHVOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]benzoyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]benzoyl}morpholin-3-yl)acetate
• 别名: ethyl [4-(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)-3-morpholinyl]acetate

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5347402
• LogD (pH = 7.4): 3.5347488
• Log P: 3.534749
• 摩尔折射率: 137.9538 cm^3
• 极化性: 51.853012 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.55
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6