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

• ChemBase编号: 433749
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1cn(nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-19(15-6-7-21-11-15)9-13-10-20(2)18-16(13)12-4-3-5-14(17)8-12/h3-5,8,10,15H,6-7,9,11H2,1-2H3
• InChIKey: HIXAVCTZEQQQPC-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-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-furanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.026694758
• LogD (pH = 7.4): 1.7821304
• Log P: 2.8808494
• 摩尔折射率: 96.6832 cm^3
• 极化性: 34.24556 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: 2.71
• LOG S: -2.11
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4