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

• ChemBase编号: 549460
• 分子式: C15H14Cl3N3O2
• 平均质量: 374.64956
• 单一同位素质量: 373.01515974
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1nc(c(c1)Cl)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H14Cl3N3O2/c1-20-7-12(18)14(19-20)15(22)21-4-5-23-13(8-21)9-2-3-10(16)11(17)6-9/h2-3,6-7,13H,4-5,8H2,1H3
• InChIKey: DERWZNLHJQZIKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4628222
• LogD (pH = 7.4): 3.4628224
• Log P: 3.4628224
• 摩尔折射率: 101.2329 cm^3
• 极化性: 34.502995 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.22
• LOG S: -3.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2