N2-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(3-fluorophenyl)pyrazine-2,3-diamine

• ChemBase编号: 728865
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: n1n(c(c(c1C)CCNc1nc(c2cc(F)ccc2)cnc1N)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nc(cnc1N)c1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN6/c1-4-26-13(3)16(12(2)25-26)8-9-22-19-18(21)23-11-17(24-19)14-6-5-7-15(20)10-14/h5-7,10-11H,4,8-9H2,1-3H3,(H2,21,23)(H,22,24)
• InChIKey: ZCBONQVCDQSCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(3-fluorophenyl)pyrazine-2,3-diamine
• IUPAC传统名: N2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-(3-fluorophenyl)pyrazine-2,3-diamine
• 别名: N~3~-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(3-fluorophenyl)pyrazine-2,3-diamine

理论计算性质

JChem

• Acid pKa: 18.680738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6724896
• LogD (pH = 7.4): 2.6751456
• Log P: 2.6751797
• 摩尔折射率: 115.0068 cm^3
• 极化性: 38.545563 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.93
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6