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

• ChemBase编号: 737057
• 分子式: C19H15F3N4S2
• 平均质量: 420.4744096
• 单一同位素质量: 420.06902316
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1cc(c(c(c1)F)F)F)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1cscc1)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C19H15F3N4S2/c1-11-18(16-2-4-26(25-16)9-12-3-5-27-10-12)28-19(24-11)23-8-13-6-14(20)17(22)15(21)7-13/h2-7,10H,8-9H2,1H3,(H,23,24)
• InChIKey: AOKLXYRPAWSFLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.499606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.034639
• LogD (pH = 7.4): 5.035561
• Log P: 5.0355725
• 摩尔折射率: 115.9569 cm^3
• 极化性: 39.30483 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.77
• LOG S: -8.02
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6