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

• ChemBase编号: 689524
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(c(c1)C)C)CC1CCCO1
• InChI: InChI=1S/C19H27N3O/c1-4-22(13-18-6-5-9-23-18)12-17-11-20-21-19(17)16-8-7-14(2)15(3)10-16/h7-8,10-11,18H,4-6,9,12-13H2,1-3H3,(H,20,21)
• InChIKey: UUBIODINCSCANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.9666431
• LogD (pH = 7.4): 2.6419353
• Log P: 4.054142
• 摩尔折射率: 96.138 cm^3
• 极化性: 37.8782 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
• Acid pKa: 14.508238
• 质子受体: 3