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

• ChemBase编号: 552374
• 分子式: C23H21FN4O2S
• 平均质量: 436.5018432
• 单一同位素质量: 436.13692515
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H21FN4O2S/c1-15-21(20-11-12-28(27-20)14-18-5-3-4-6-19(18)24)31-23(26-15)25-13-16-7-9-17(10-8-16)22(29)30-2/h3-12H,13-14H2,1-2H3,(H,25,26)
• InChIKey: BQVPYHZNAXYOTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.97227
• LogD (pH = 7.4): 4.973192
• Log P: 4.9732037
• 摩尔折射率: 130.4436 cm^3
• 极化性: 45.62896 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -7.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7