1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 395001
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C18H23N7O/c1-3-16-20-9-11-25(16)10-5-8-21-18(26)22-17-12-15(23-24(17)2)14-6-4-7-19-13-14/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H2,21,22,26)
• InChIKey: ONOAYJFJDXHLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-3-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propyl]-3-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]urea
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-N'-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.270912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21140482
• LogD (pH = 7.4): 1.025867
• Log P: 1.2241282
• 摩尔折射率: 111.1319 cm^3
• 极化性: 38.663807 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.68
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7