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

• ChemBase编号: 786293
• 分子式: C16H16Cl3N3O2
• 平均质量: 388.67614
• 单一同位素质量: 387.03080981
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1cc(ccc1Cl)C1OCCN(C1)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C16H16Cl3N3O2/c1-9-14(19)15(20-21(9)2)16(23)22-5-6-24-13(8-22)10-3-4-11(17)12(18)7-10/h3-4,7,13H,5-6,8H2,1-2H3
• InChIKey: BWDITFAPGBFKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-2-(3,4-dichlorophenyl)morpholine
• IUPAC传统名: 4-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-2-(3,4-dichlorophenyl)morpholine
• 别名: 4-[(4-chloro-1,5-dimethyl-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): 3.6623828
• LogD (pH = 7.4): 3.6623838
• Log P: 3.6623838
• 摩尔折射率: 106.3826 cm^3
• 极化性: 36.249943 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: 2.68
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2