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

• ChemBase编号: 583338
• 分子式: C11H15ClN4O
• 平均质量: 254.716
• 单一同位素质量: 254.0934388
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C11H15ClN4O/c1-7-11(12)10(14-13-7)6-16(3)8(2)9-4-5-17-15-9/h4-5,8H,6H2,1-3H3,(H,13,14)
• InChIKey: LDEPHAGIKWGBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4882236
• LogD (pH = 7.4): 1.6116728
• Log P: 1.6134971
• 摩尔折射率: 67.5882 cm^3
• 极化性: 25.313032 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: 1.56
• LOG S: -1.38
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4