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

• ChemBase编号: 831761
• 分子式: C18H23Cl2N3O
• 平均质量: 368.30072
• 单一同位素质量: 367.12181773
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C18H23Cl2N3O/c1-3-6-23-11-15(13(2)21-23)10-22-7-8-24-18(12-22)14-4-5-16(19)17(20)9-14/h4-5,9,11,18H,3,6-8,10,12H2,1-2H3
• InChIKey: WRKZCSXXKCTWCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5469284
• LogD (pH = 7.4): 4.1119637
• Log P: 4.1270323
• 摩尔折射率: 110.3351 cm^3
• 极化性: 38.398537 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.05
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5