2-[4-methyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 715264
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(nn(cc1C)CC(=O)Nc1n(ncc1)Cc1oc(cc1)C)c1sccc1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1cc(c(n1)c1cccs1)C
• InChI: InChI=1S/C19H19N5O2S/c1-13-10-23(22-19(13)16-4-3-9-27-16)12-18(25)21-17-7-8-20-24(17)11-15-6-5-14(2)26-15/h3-10H,11-12H2,1-2H3,(H,21,25)
• InChIKey: DQURQEWHUWOJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-3-(thiophen-2-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-[4-methyl-3-(thiophen-2-yl)pyrazol-1-yl]-N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-[4-methyl-3-(2-thienyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.010301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1383803
• LogD (pH = 7.4): 3.1384661
• Log P: 3.1384683
• 摩尔折射率: 126.3285 cm^3
• 极化性: 39.797234 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.87
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 6