3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-fluoropyridin-3-yl)urea

• ChemBase编号: 457627
• 分子式: C14H18FN5O
• 平均质量: 291.3240232
• 单一同位素质量: 291.14953844
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1cnc(F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(nc1)F)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18FN5O/c1-9-12(10(2)20-19-9)4-3-7-16-14(21)18-11-5-6-13(15)17-8-11/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)(H2,16,18,21)
• InChIKey: KJUHIGINMAICEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-fluoropyridin-3-yl)urea
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(6-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.3732605
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5094204
• LogD (pH = 7.4): 1.5128174
• Log P: 1.5128654
• 摩尔折射率: 80.9658 cm^3
• 极化性: 28.778255 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.29
• LOG S: -3.28
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5