{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 775108
• 分子式: C20H20ClN5O
• 平均质量: 381.8587
• 单一同位素质量: 381.13563797
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C20H20ClN5O/c1-13-10-17(24-27-13)19-16(20(21)26(3)23-19)12-25(2)11-15-7-4-6-14-8-5-9-22-18(14)15/h4-10H,11-12H2,1-3H3
• InChIKey: MAGODGFHIPYVRF-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)(quinolin-8-ylmethyl)amine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(methyl)(quinolin-8-ylmethyl)amine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4123629
• LogD (pH = 7.4): 3.096696
• Log P: 3.5267184
• 摩尔折射率: 117.8278 cm^3
• 极化性: 42.779217 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.2
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5