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

• ChemBase编号: 649315
• 分子式: C15H18ClN5OS
• 平均质量: 351.85432
• 单一同位素质量: 351.0920589
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1nc(sc1)C)C
• Canonical SMILES: CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H18ClN5OS/c1-9-5-13(19-22-9)14-12(15(16)21(4)18-14)7-20(3)6-11-8-23-10(2)17-11/h5,8H,6-7H2,1-4H3
• InChIKey: QFPVPLKHIBOKQG-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-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6826979
• LogD (pH = 7.4): 2.218682
• Log P: 2.2323933
• 摩尔折射率: 103.0334 cm^3
• 极化性: 35.723743 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: 1.62
• LOG S: -2.14
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5