N-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 646879
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(C(=O)N(Cc2ccncc2)CC=C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)Cc1ccncc1
• InChI: InChI=1S/C17H17N5O2S/c1-2-9-22(10-13-5-7-18-8-6-13)16(23)15-4-3-14(24-15)11-25-17-19-12-20-21-17/h2-8,12H,1,9-11H2,(H,19,20,21)
• InChIKey: VCODQYJHOSYROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(prop-2-en-1-yl)-N-(pyridin-4-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-allyl-N-(pyridin-4-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.840769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0730608
• LogD (pH = 7.4): 1.1659501
• Log P: 1.1878697
• 摩尔折射率: 99.0356 cm^3
• 极化性: 36.31802 Å^3
• 极化表面积: 87.91 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: 0.46
• LOG S: -0.88
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8