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

• ChemBase编号: 477637
• 分子式: C19H19FN6S
• 平均质量: 382.4577632
• 单一同位素质量: 382.13759386
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CNc1nc(c(s1)c1ccn(n1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H19FN6S/c1-13-18(27-19(23-13)21-9-14-10-22-25(2)11-14)17-7-8-26(24-17)12-15-5-3-4-6-16(15)20/h3-8,10-11H,9,12H2,1-2H3,(H,21,23)
• InChIKey: XNPWMEHANDPLFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.396856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3965735
• LogD (pH = 7.4): 3.3975742
• Log P: 3.397587
• 摩尔折射率: 127.3217 cm^3
• 极化性: 39.7821 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: 3.09
• LOG S: -6.85
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6