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

• ChemBase编号: 614041
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(n[nH]c1CC(=O)N(Cc1oc(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)Cc1[nH]nc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H17N5O2/c1-11-5-6-13(23-11)10-21(2)15(22)8-14-18-16(20-19-14)12-4-3-7-17-9-12/h3-7,9H,8,10H2,1-2H3,(H,18,19,20)
• InChIKey: JXCYMZJTZFJXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetamide
• 别名: N-methyl-N-[(5-methyl-2-furyl)methyl]-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.5910544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4066154
• LogD (pH = 7.4): 1.208587
• Log P: 1.4168264
• 摩尔折射率: 96.7273 cm^3
• 极化性: 32.443497 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.59
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5