4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-ethylmorpholine-2-carboxamide

• ChemBase编号: 818008
• 分子式: C16H22ClN5O3
• 平均质量: 367.83058
• 单一同位素质量: 367.14111727
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(C(=O)NCC)OCC1
• Canonical SMILES: CCNC(=O)C1OCCN(C1)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C16H22ClN5O3/c1-4-18-16(23)13-9-22(5-6-24-13)8-11-14(19-21(3)15(11)17)12-7-10(2)25-20-12/h7,13H,4-6,8-9H2,1-3H3,(H,18,23)
• InChIKey: HVUKELJYFHOTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-ethylmorpholine-2-carboxamide
• IUPAC传统名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-N-ethylmorpholine-2-carboxamide
• 别名: 4-{[5-chloro-1-methyl-3-(5-methyl-3-isoxazolyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.054639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4558366
• LogD (pH = 7.4): 0.88029057
• Log P: 0.88957125
• 摩尔折射率: 105.6658 cm^3
• 极化性: 37.005146 Å^3
• 极化表面积: 85.42 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: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.85
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5