N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[1-(2-fluorophenyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 356097
• 分子式: C21H23FN6S
• 平均质量: 410.5109232
• 单一同位素质量: 410.16889399
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(c(c2nn(cc2)c2c(F)cccc2)s1)C
• Canonical SMILES: CCn1nc(c(c1C)CNc1sc(c(n1)C)c1ccn(n1)c1ccccc1F)C
• InChI: InChI=1S/C21H23FN6S/c1-5-27-15(4)16(13(2)25-27)12-23-21-24-14(3)20(29-21)18-10-11-28(26-18)19-9-7-6-8-17(19)22/h6-11H,5,12H2,1-4H3,(H,23,24)
• InChIKey: ZVCNJMNJHYVLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[1-(2-fluorophenyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[1-(2-fluorophenyl)pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[1-(2-fluorophenyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.369838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0159593
• LogD (pH = 7.4): 4.018776
• Log P: 4.0188117
• 摩尔折射率: 126.6572 cm^3
• 极化性: 44.05573 Å^3
• 极化表面积: 60.56 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: 5
• 质子供体: 1
• Log P: 4.97
• LOG S: -8.04
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5