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

• ChemBase编号: 654908
• 分子式: C20H20F3N5O2S2
• 平均质量: 483.5303096
• 单一同位素质量: 483.10105157
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C20H20F3N5O2S2/c1-12-25-16(11-31-12)18(29)24-9-17-26-27-19(32-10-15-6-3-7-30-15)28(17)14-5-2-4-13(8-14)20(21,22)23/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,24,29)
• InChIKey: QZTYXLOFQOWROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({5-[(oxolan-2-ylmethyl)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-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-({5-[(tetrahydro-2-furanylmethyl)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: 14.459922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1648242
• LogD (pH = 7.4): 3.1648414
• Log P: 3.1648417
• 摩尔折射率: 128.0782 cm^3
• 极化性: 43.79754 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -7.6
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7