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

• ChemBase编号: 648148
• 分子式: C19H17FN4S2
• 平均质量: 384.4934832
• 单一同位素质量: 384.08786678
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)Cc1cscc1)C
• InChI: InChI=1S/C19H17FN4S2/c1-13-18(17-6-8-24(23-17)11-15-7-9-25-12-15)26-19(22-13)21-10-14-2-4-16(20)5-3-14/h2-9,12H,10-11H2,1H3,(H,21,22)
• InChIKey: VXEWFXOREQMPBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.749235
• LogD (pH = 7.4): 4.750157
• Log P: 4.750169
• 摩尔折射率: 115.5241 cm^3
• 极化性: 39.855885 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.36
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6