N-(furan-2-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 848665
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C16H17N5O2S/c1-12-18-16(20-19-12)24-11-15(22)21(10-14-6-4-8-23-14)9-13-5-2-3-7-17-13/h2-8H,9-11H2,1H3,(H,18,19,20)
• InChIKey: MDZOMJMKHGNWAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-(2-furylmethyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.308724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7684056
• LogD (pH = 7.4): 1.7375891
• Log P: 1.7868468
• 摩尔折射率: 92.5609 cm^3
• 极化性: 34.84775 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.39
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7