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

• ChemBase编号: 852685
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(n(nc1)CC)C)CN1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O/c1-3-22-14(2)16(11-20-22)12-21-8-9-23-17(13-21)10-15-6-4-5-7-18(15)19/h4-7,11,17H,3,8-10,12-13H2,1-2H3
• InChIKey: KIXIDVYQGWZUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]morpholine
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]morpholine
• 别名: 2-(2-chlorobenzyl)-4-[(1-ethyl-5-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): 2.5961661
• LogD (pH = 7.4): 3.3319585
• Log P: 3.3573174
• 摩尔折射率: 106.3195 cm^3
• 极化性: 36.415054 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: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.59
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4