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

• ChemBase编号: 366862
• 分子式: C19H16F2N4S2
• 平均质量: 402.4839464
• 单一同位素质量: 402.07844497
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNc1sc(c(n1)C)c1ccn(n1)Cc1ccsc1)F
• InChI: InChI=1S/C19H16F2N4S2/c1-12-18(17-4-6-25(24-17)10-13-5-7-26-11-13)27-19(23-12)22-9-14-8-15(20)2-3-16(14)21/h2-8,11H,9-10H2,1H3,(H,22,23)
• InChIKey: RDZDUJJLZMFLMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.393091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.891938
• LogD (pH = 7.4): 4.892859
• Log P: 4.892871
• 摩尔折射率: 115.7405 cm^3
• 极化性: 39.562447 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: 4.76
• LOG S: -7.6
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6