2-(4-chlorophenyl)-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]morpholine

• ChemBase编号: 346780
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H22ClN3O/c1-21-18(14-2-3-14)15(10-20-21)11-22-8-9-23-17(12-22)13-4-6-16(19)7-5-13/h4-7,10,14,17H,2-3,8-9,11-12H2,1H3
• InChIKey: CFYABHDOKTWYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[(5-cyclopropyl-1-methyl-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): 1.7646776
• LogD (pH = 7.4): 3.026665
• Log P: 3.1356177
• 摩尔折射率: 104.0093 cm^3
• 极化性: 35.75845 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: 2.77
• LOG S: -2.98
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4