N-cyclopropyl-N-(thiophen-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 849436
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: C(=O)(c1oc(cc1)CSc1[nH]cnn1)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C16H16N4O2S2/c21-15(20(12-1-2-12)7-11-5-6-23-8-11)14-4-3-13(22-14)9-24-16-17-10-18-19-16/h3-6,8,10,12H,1-2,7,9H2,(H,17,18,19)
• InChIKey: YFZPMPVXKRANGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(thiophen-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(thiophen-3-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-cyclopropyl-N-(3-thienylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9199426
• LogD (pH = 7.4): 1.906219
• Log P: 1.9202988
• 摩尔折射率: 96.3468 cm^3
• 极化性: 35.42779 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.84
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7