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

• ChemBase编号: 564108
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nnc1CNC(=O)C(C)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: CC(C(=O)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1)C
• InChI: InChI=1S/C19H26N4O2S/c1-14(2)18(24)20-11-17-21-22-19(26-13-16-9-6-10-25-16)23(17)12-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,24)
• InChIKey: SHBMPVLDOJGUFM-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-methylpropanamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-methylpropanamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.379342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5751214
• LogD (pH = 7.4): 2.575147
• Log P: 2.5751476
• 摩尔折射率: 105.874 cm^3
• 极化性: 40.2815 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: 0.75
• LOG S: -4.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7