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

• ChemBase编号: 506387
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1sc(cc1)C)C
• Canonical SMILES: CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C16H19ClN4OS/c1-10-7-14(19-22-10)15-13(16(17)21(4)18-15)9-20(3)8-12-6-5-11(2)23-12/h5-7H,8-9H2,1-4H3
• InChIKey: RZNMTQYQFSYARR-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)[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}(methyl)[(5-methylthiophen-2-yl)methyl]amine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8212639
• LogD (pH = 7.4): 3.5026028
• Log P: 3.927806
• 摩尔折射率: 105.8527 cm^3
• 极化性: 36.580986 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.2
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5