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

• ChemBase编号: 438297
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H21N3O4/c1-2-22-14(19)7-11-9-21-6-5-18(11)15(20)13-8-12(16-17-13)10-3-4-10/h8,10-11H,2-7,9H2,1H3,(H,16,17)
• InChIKey: RBOFITJVTNCRLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46543786
• LogD (pH = 7.4): 0.46333033
• Log P: 0.46555442
• 摩尔折射率: 79.5318 cm^3
• 极化性: 30.254158 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 1.21
• LOG S: -2.48
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6