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

• ChemBase编号: 319654
• 分子式: C18H21Cl2N3O
• 平均质量: 366.28484
• 单一同位素质量: 365.10616767
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1Cl)C1OCCN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H21Cl2N3O/c1-22-18(12-2-3-12)14(9-21-22)10-23-6-7-24-17(11-23)13-4-5-15(19)16(20)8-13/h4-5,8-9,12,17H,2-3,6-7,10-11H2,1H3
• InChIKey: GETSNXQYJOANPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(3,4-dichlorophenyl)morpholine
• IUPAC传统名: 4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-2-(3,4-dichlorophenyl)morpholine
• 别名: 4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): 3.020587
• LogD (pH = 7.4): 3.7170668
• Log P: 3.7396624
• 摩尔折射率: 108.8141 cm^3
• 极化性: 37.67793 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.63
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4