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

• ChemBase编号: 519931
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(C(Cc1ncccc1)C)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C18H22ClN5O/c1-12(9-14-7-5-6-8-20-14)23(3)11-15-17(21-24(4)18(15)19)16-10-13(2)25-22-16/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: ISUPZTGIQMRTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• 别名: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyridin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36469316
• LogD (pH = 7.4): 2.1408954
• Log P: 2.886451
• 摩尔折射率: 110.3456 cm^3
• 极化性: 38.866035 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.08
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6