[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine

• ChemBase编号: 647916
• 分子式: C12H17ClN4O
• 平均质量: 268.74258
• 单一同位素质量: 268.10908886
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(Cc1c(onc1C)C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)Cc1c(C)noc1C
• InChI: InChI=1S/C12H17ClN4O/c1-7-10(9(3)18-16-7)5-17(4)6-11-12(13)8(2)14-15-11/h5-6H2,1-4H3,(H,14,15)
• InChIKey: BPURVMHGLBUFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl][(dimethyl-1,2-oxazol-4-yl)methyl]methylamine
• 别名: 1-(4-chloro-3-methyl-1H-pyrazol-5-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.7433405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83282375
• LogD (pH = 7.4): 1.2839584
• Log P: 1.2941926
• 摩尔折射率: 73.3577 cm^3
• 极化性: 26.992517 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.96
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4