methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 851796
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(c(n[nH]c1)c1sccc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H22N4S/c1-13-6-7-19-16(9-13)10-14(2)22(3)12-15-11-20-21-18(15)17-5-4-8-23-17/h4-9,11,14H,10,12H2,1-3H3,(H,20,21)
• InChIKey: GVVMQXZVJJNVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methylpyridin-2-yl)propan-2-yl]{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-methyl-1-(4-methylpyridin-2-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}propan-2-amine

理论计算性质

JChem

• Acid pKa: 13.898329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4615909
• LogD (pH = 7.4): 1.9936665
• Log P: 3.784332
• 摩尔折射率: 96.0351 cm^3
• 极化性: 37.888374 Å^3
• 极化表面积: 44.81 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: 3.19
• LOG S: -2.0
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6