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

• ChemBase编号: 326404
• 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(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)C
• InChI: InChI=1S/C18H22ClN5O/c1-5-13-6-7-14(20-9-13)10-23(3)11-15-17(21-24(4)18(15)19)16-8-12(2)25-22-16/h6-9H,5,10-11H2,1-4H3
• InChIKey: GRBJJLDXHRMXQP-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}[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-[(5-ethylpyridin-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4330318
• LogD (pH = 7.4): 3.1656334
• Log P: 3.1908534
• 摩尔折射率: 110.8696 cm^3
• 极化性: 38.862835 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: 2.24
• LOG S: -1.43
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6