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

• ChemBase编号: 598996
• 分子式: C20H23N5O2S2
• 平均质量: 429.55892
• 单一同位素质量: 429.129317
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C20H23N5O2S2/c1-14-22-17(13-28-14)19(26)21-10-18-23-24-20(29-12-16-8-5-9-27-16)25(18)11-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,21,26)
• InChIKey: YFJQBCKPVKBVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.472985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3534787
• LogD (pH = 7.4): 2.3535075
• Log P: 2.3535078
• 摩尔折射率: 116.6202 cm^3
• 极化性: 43.723866 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: 1.73
• LOG S: -5.21
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8