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

• ChemBase编号: 710013
• 分子式: C20H21FN6S
• 平均质量: 396.4843432
• 单一同位素质量: 396.15324392
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1cc(c(n1)C)CNc1sc(c(n1)C)c1ccn(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN6S/c1-13-16(11-26(3)24-13)10-22-20-23-14(2)19(28-20)18-8-9-27(25-18)12-15-6-4-5-7-17(15)21/h4-9,11H,10,12H2,1-3H3,(H,22,23)
• InChIKey: KFEGVKNPGGOXSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5273163
• LogD (pH = 7.4): 3.5289364
• Log P: 3.5289571
• 摩尔折射率: 131.9132 cm^3
• 极化性: 41.54098 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: 3.49
• LOG S: -7.34
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6