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

• ChemBase编号: 483952
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(cc1C)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H28N6O2S/c1-16-11-17(2)28(26-16)14-21(29)23-12-20-24-25-22(31-15-19-9-6-10-30-19)27(20)13-18-7-4-3-5-8-18/h3-5,7-8,11,19H,6,9-10,12-15H2,1-2H3,(H,23,29)
• InChIKey: AMSGVMHTWHWCIP-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-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.766559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.762448
• LogD (pH = 7.4): 1.7649581
• Log P: 1.764992
• 摩尔折射率: 134.8161 cm^3
• 极化性: 46.535713 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 0.52
• LOG S: -5.52
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9