{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase编号: 333463
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CCC1OCCCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(c(c1)C)C)CCC1CCCCO1
• InChI: InChI=1S/C20H29N3O/c1-15-7-8-17(12-16(15)2)20-18(13-21-22-20)14-23(3)10-9-19-6-4-5-11-24-19/h7-8,12-13,19H,4-6,9-11,14H2,1-3H3,(H,21,22)
• InChIKey: XMWAPFUIXRKGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.508366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94162256
• LogD (pH = 7.4): 2.4707365
• Log P: 4.2018623
• 摩尔折射率: 100.8558 cm^3
• 极化性: 39.724697 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.65
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6