2-(3,4-dichlorophenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine

• ChemBase编号: 704593
• 分子式: C18H23Cl2N3O
• 平均质量: 368.30072
• 单一同位素质量: 367.12181773
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H23Cl2N3O/c1-3-6-23-13(2)15(10-21-23)11-22-7-8-24-18(12-22)14-4-5-16(19)17(20)9-14/h4-5,9-10,18H,3,6-8,11-12H2,1-2H3
• InChIKey: FULDGXRMQFDSDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(5-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): 3.593551
• LogD (pH = 7.4): 4.179129
• Log P: 4.1952233
• 摩尔折射率: 110.8933 cm^3
• 极化性: 38.39997 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