N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 730594
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N(C(c2nc(sc2C)C)C)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-9-6-7-15(23-9)13-8-14(20-19-13)17(22)21(5)10(2)16-11(3)24-12(4)18-16/h6-8,10H,1-5H3,(H,19,20)
• InChIKey: SEXZZAWUZIZMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.660613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5871575
• LogD (pH = 7.4): 2.5680735
• Log P: 2.5907345
• 摩尔折射率: 94.0892 cm^3
• 极化性: 35.99432 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.98
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4