3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-fluoropyridin-3-yl)urea

• ChemBase编号: 333066
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1c(nccc1)F
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cccnc1F
• InChI: InChI=1S/C15H20FN5O/c1-4-12-10(2)20-21(11(12)3)9-8-18-15(22)19-13-6-5-7-17-14(13)16/h5-7H,4,8-9H2,1-3H3,(H2,18,19,22)
• InChIKey: SEKZPCGHLKDFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(2-fluoropyridin-3-yl)urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-(2-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.793119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9360139
• LogD (pH = 7.4): 1.9383506
• Log P: 1.9385494
• 摩尔折射率: 95.9444 cm^3
• 极化性: 30.53435 Å^3
• 极化表面积: 71.84 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: 2.34
• LOG S: -3.42
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5