4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-2-(pyridin-3-yl)morpholine

• ChemBase编号: 770703
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1CCOC(C1)c1cccnc1)Cl)C
• InChI: InChI=1S/C18H20ClN5O2/c1-12-8-15(22-26-12)17-14(18(19)23(2)21-17)10-24-6-7-25-16(11-24)13-4-3-5-20-9-13/h3-5,8-9,16H,6-7,10-11H2,1-2H3
• InChIKey: YHJRIJTWFWLAEV-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}-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-2-(pyridin-3-yl)morpholine
• 别名: 4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4623144
• LogD (pH = 7.4): 1.9798458
• Log P: 1.992658
• 摩尔折射率: 110.4943 cm^3
• 极化性: 38.915977 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.1
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 4