3-(1-ethyl-1H-pyrazol-4-yl)-1-[3-(1H-imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 480564
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: C(=O)(Nc1cn(nc1)CC)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: CCn1ncc(c1)NC(=O)N(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C18H23N7O/c1-2-25-14-17(12-21-25)22-18(26)24(13-16-5-3-6-19-11-16)9-4-8-23-10-7-20-15-23/h3,5-7,10-12,14-15H,2,4,8-9,13H2,1H3,(H,22,26)
• InChIKey: ZMWLMWPQVWCNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-4-yl)-1-[3-(1H-imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(1-ethylpyrazol-4-yl)-1-[3-(imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(1-ethyl-1H-pyrazol-4-yl)-N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.294364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.021968262
• LogD (pH = 7.4): 0.51339114
• Log P: 0.58311814
• 摩尔折射率: 112.3047 cm^3
• 极化性: 37.393654 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.01
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8