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

• ChemBase编号: 675801
• 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(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C12H17ClN4O/c1-4-9-5-10(18-16-9)6-17(3)7-11-12(13)8(2)14-15-11/h5H,4,6-7H2,1-3H3,(H,14,15)
• InChIKey: MJOHBPVZOQWYFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3982038
• LogD (pH = 7.4): 1.70933
• Log P: 1.7151682
• 摩尔折射率: 72.7124 cm^3
• 极化性: 27.067259 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.21
• LOG S: -2.03
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5