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

• ChemBase编号: 784143
• 分子式: C16H20ClN5OS
• 平均质量: 365.8809
• 单一同位素质量: 365.10770897
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C16H20ClN5OS/c1-10-7-13(20-23-10)15-12(16(17)22(4)19-15)8-21(3)6-5-14-11(2)18-9-24-14/h7,9H,5-6,8H2,1-4H3
• InChIKey: GLOQRNVZMLXCEP-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)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12043531
• LogD (pH = 7.4): 1.8836521
• Log P: 2.5803275
• 摩尔折射率: 108.3559 cm^3
• 极化性: 37.480244 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: 1.65
• LOG S: -2.27
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6