3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-methyl-1-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}urea

• ChemBase编号: 460464
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c1(c(n(nc1C)C(C)C)C)NC(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(C(=O)Nc1c(C)nn(c1C)C(C)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C18H24N6OS/c1-11(2)24-13(4)17(12(3)22-24)19-18(25)23(5)10-14-9-15(21-20-14)16-7-6-8-26-16/h6-9,11H,10H2,1-5H3,(H,19,25)(H,20,21)
• InChIKey: HCLWMCFXPJAVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-1-methyl-1-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}urea
• IUPAC传统名: 3-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-1-methyl-1-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}urea
• 别名: N'-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.280683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6151476
• LogD (pH = 7.4): 2.6157565
• Log P: 2.6158192
• 摩尔折射率: 117.0347 cm^3
• 极化性: 39.98164 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.26
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5