4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)morpholine

• ChemBase编号: 739929
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCOC(C1)c1cccnc1)Cl)C
• InChI: InChI=1S/C16H21ClN4O/c1-3-14-13(16(17)20(2)19-14)10-21-7-8-22-15(11-21)12-5-4-6-18-9-12/h4-6,9,15H,3,7-8,10-11H2,1-2H3
• InChIKey: DBTREXSGDZXKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.344343
• LogD (pH = 7.4): 1.8300335
• Log P: 1.8415313
• 摩尔折射率: 98.7288 cm^3
• 极化性: 33.798634 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -0.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4