2-methyl-N-[(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 725018
• 分子式: C21H23F3N6OS2
• 平均质量: 496.5721296
• 单一同位素质量: 496.13268605
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCCN1CCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCN1CCCC1
• InChI: InChI=1S/C21H23F3N6OS2/c1-14-26-17(13-33-14)19(31)25-12-18-27-28-20(32-10-9-29-7-2-3-8-29)30(18)16-6-4-5-15(11-16)21(22,23)24/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,25,31)
• InChIKey: QNWRSIXLFIIFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[(5-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-({5-{[2-(1-pyrrolidinyl)ethyl]thio}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.460212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.269723
• LogD (pH = 7.4): 2.0152802
• Log P: 3.1706946
• 摩尔折射率: 135.3836 cm^3
• 极化性: 46.389893 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.83
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8