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

• ChemBase编号: 386762
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(CCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1c(nn(c1Cl)C)c1noc(c1)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C17H23ClN6O/c1-11-8-12(2)24(19-11)7-6-22(4)10-14-16(20-23(5)17(14)18)15-9-13(3)25-21-15/h8-9H,6-7,10H2,1-5H3
• InChIKey: HTHPPCUEEZVGGI-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}[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}[2-(3,5-dimethylpyrazol-1-yl)ethyl]methylamine
• 别名: N-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.40909147
• LogD (pH = 7.4): 1.9531165
• Log P: 2.2051032
• 摩尔折射率: 122.0275 cm^3
• 极化性: 38.263763 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.67
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6