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

• ChemBase编号: 584524
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1oc(cc1)C)C
• Canonical SMILES: CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C16H19ClN4O2/c1-10-5-6-12(22-10)8-20(3)9-13-15(18-21(4)16(13)17)14-7-11(2)23-19-14/h5-7H,8-9H2,1-4H3
• InChIKey: VVOWDAUDMMENCL-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-methylfuran-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-methylfuran-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-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.085716
• LogD (pH = 7.4): 2.4730291
• Log P: 2.6288717
• 摩尔折射率: 101.4471 cm^3
• 极化性: 34.8012 Å^3
• 极化表面积: 60.23 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: 2.36
• LOG S: -2.65
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5