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

• ChemBase编号: 420847
• 分子式: C21H24N4O2S2
• 平均质量: 428.57086
• 单一同位素质量: 428.13406803
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C21H24N4O2S2/c1-15-9-10-18(29-15)20(26)22-12-19-23-24-21(28-14-17-8-5-11-27-17)25(19)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H,22,26)
• InChIKey: JLEKDLGMLSVIKF-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.393093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7445161
• LogD (pH = 7.4): 3.744542
• Log P: 3.7445421
• 摩尔折射率: 119.2893 cm^3
• 极化性: 44.57997 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.9
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8