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

• ChemBase编号: 667866
• 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)NCc1c(F)cccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1ccsc1)NCc1ccccc1F
• InChI: InChI=1S/C19H17FN4S2/c1-13-18(17-6-8-24(23-17)11-14-7-9-25-12-14)26-19(22-13)21-10-15-4-2-3-5-16(15)20/h2-9,12H,10-11H2,1H3,(H,21,22)
• InChIKey: FXEFDDQIXWVNMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-(2-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: 14.396986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.749236
• LogD (pH = 7.4): 4.750157
• Log P: 4.750169
• 摩尔折射率: 115.5241 cm^3
• 极化性: 39.85574 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: -7.23
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6