ethyl 2-[4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetate

• ChemBase编号: 829072
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)n(nc(c1)c1ccccc1)C
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H23N3O4/c1-3-26-18(23)11-15-13-25-10-9-22(15)19(24)17-12-16(20-21(17)2)14-7-5-4-6-8-14/h4-8,12,15H,3,9-11,13H2,1-2H3
• InChIKey: DBYFDBZGBSEECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetate
• IUPAC传统名: ethyl 2-[4-(2-methyl-5-phenylpyrazole-3-carbonyl)morpholin-3-yl]acetate
• 别名: ethyl {4-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]morpholin-3-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7111261
• LogD (pH = 7.4): 1.7111396
• Log P: 1.7111398
• 摩尔折射率: 107.5213 cm^3
• 极化性: 38.15195 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6