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

• ChemBase编号: 610168
• 分子式: C24H21FN6S
• 平均质量: 444.5271432
• 单一同位素质量: 444.15324392
• SMILES: c1(c2nn(cc2)Cc2cc(F)ccc2)c(nc(s1)NCc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)Cn1ccc(n1)c1sc(nc1C)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H21FN6S/c1-16-23(21-10-11-31(30-21)15-17-6-5-9-20(25)12-17)32-24(28-16)26-13-19-14-27-29-22(19)18-7-3-2-4-8-18/h2-12,14H,13,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: IFKZDBPEJVTRRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.30594
• LogD (pH = 7.4): 5.3069735
• Log P: 5.306987
• 摩尔折射率: 136.8699 cm^3
• 极化性: 48.95693 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.87
• LOG S: -7.86
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7