2-(3,4-dichlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 768900
• 分子式: C15H15Cl2N3O2
• 平均质量: 340.2045
• 单一同位素质量: 339.0541321
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H15Cl2N3O2/c1-9-6-13(19-18-9)15(21)20-4-5-22-14(8-20)10-2-3-11(16)12(17)7-10/h2-3,6-7,14H,4-5,8H2,1H3,(H,18,19)
• InChIKey: KLTQPOUAAUKUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(5-methyl-2H-pyrazole-3-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.842948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.40044
• LogD (pH = 7.4): 2.3990955
• Log P: 2.4006226
• 摩尔折射率: 86.0531 cm^3
• 极化性: 32.519627 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2