3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoropyridin-3-yl)-3-methylurea

• ChemBase编号: 582351
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: C(=O)(N(Cc1cn(nc1)CC)C)Nc1cc(F)cnc1
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1cncc(c1)F)C
• InChI: InChI=1S/C13H16FN5O/c1-3-19-9-10(5-16-19)8-18(2)13(20)17-12-4-11(14)6-15-7-12/h4-7,9H,3,8H2,1-2H3,(H,17,20)
• InChIKey: ZGVQNESLTWITNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(5-fluoropyridin-3-yl)-3-methylurea
• IUPAC传统名: 3-[(1-ethylpyrazol-4-yl)methyl]-1-(5-fluoropyridin-3-yl)-3-methylurea
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-(5-fluoropyridin-3-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.780977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7587675
• LogD (pH = 7.4): 0.7589142
• Log P: 0.7589334
• 摩尔折射率: 85.7152 cm^3
• 极化性: 27.023523 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4