N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 548558
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H22ClN3O/c1-20(16-6-8-22-9-7-16)11-14-12-21(2)19-17(14)13-4-3-5-15(18)10-13/h3-5,10,12,16H,6-9,11H2,1-2H3
• InChIKey: FNVWMJUDHJWJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43504798
• LogD (pH = 7.4): 0.8773217
• Log P: 2.940809
• 摩尔折射率: 101.5486 cm^3
• 极化性: 36.08933 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.28
• LOG S: -2.73
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4