[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 538243
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(sc1C)C)C(N(Cc1oc(c2n[nH]cc2)cc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H20N4OS/c1-10(16-11(2)22-12(3)18-16)20(4)9-13-5-6-15(21-13)14-7-8-17-19-14/h5-8,10H,9H2,1-4H3,(H,17,19)
• InChIKey: IRBGNWIRAGIQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 13.207273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4666346
• LogD (pH = 7.4): 2.8707752
• Log P: 3.0345776
• 摩尔折射率: 88.6104 cm^3
• 极化性: 34.73711 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 2.93
• LOG S: -2.99
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5