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

• ChemBase编号: 699936
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(C1CCOC1)C
• Canonical SMILES: CN(C1COCC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C22H31N3O/c1-24(21-12-13-26-16-21)14-20-15-25(2)23-22(20)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-11,15,17,21H,3-7,12-14,16H2,1-2H3
• InChIKey: NZWCMQMTDCWBSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• IUPAC传统名: N-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-N-methyloxolan-3-amine
• 别名: N-{[3-(4-cyclohexylphenyl)-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): 1.5373137
• LogD (pH = 7.4): 3.2926934
• Log P: 4.3917937
• 摩尔折射率: 118.07 cm^3
• 极化性: 42.672607 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 4.57
• LOG S: -3.96
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5