2-(3,4-dichlorophenyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]morpholine

• ChemBase编号: 761714
• 分子式: C20H17Cl2N3O2
• 平均质量: 402.27388
• 单一同位素质量: 401.06978216
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C20H17Cl2N3O2/c21-16-6-5-15(11-17(16)22)19-12-25(9-10-27-19)20(26)14-3-1-13(2-4-14)18-7-8-23-24-18/h1-8,11,19H,9-10,12H2,(H,23,24)
• InChIKey: JXWIRNSFSVBDGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.759123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3821783
• LogD (pH = 7.4): 4.382325
• Log P: 4.382327
• 摩尔折射率: 106.3483 cm^3
• 极化性: 41.600197 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3