N-{3-[(pyridin-3-yl)amino]propyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 422335
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCCNc2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCCNc1cccnc1
• InChI: InChI=1S/C16H18N6O2S/c23-15(19-8-2-7-18-12-3-1-6-17-9-12)14-5-4-13(24-14)10-25-16-20-11-21-22-16/h1,3-6,9,11,18H,2,7-8,10H2,(H,19,23)(H,20,21,22)
• InChIKey: PXWLLHHQHVRADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(pyridin-3-yl)amino]propyl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(pyridin-3-ylamino)propyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[3-(pyridin-3-ylamino)propyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.859841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.47754356
• LogD (pH = 7.4): -0.20143606
• Log P: -0.15707059
• 摩尔折射率: 99.5118 cm^3
• 极化性: 35.89139 Å^3
• 极化表面积: 108.73 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: 5
• 质子供体: 3
• Log P: 0.77
• LOG S: -2.47
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 9