N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 592053
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CC(n1nccc1NC(=O)c1ccc(o1)CSc1nnc[nH]1)CC
• InChI: InChI=1S/C15H18N6O2S/c1-3-10(2)21-13(6-7-18-21)19-14(22)12-5-4-11(23-12)8-24-15-16-9-17-20-15/h4-7,9-10H,3,8H2,1-2H3,(H,19,22)(H,16,17,20)
• InChIKey: XKHZAJDVFDBMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(sec-butyl)pyrazol-3-yl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.83305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5563413
• LogD (pH = 7.4): 1.5426456
• Log P: 1.556768
• 摩尔折射率: 105.927 cm^3
• 极化性: 34.41474 Å^3
• 极化表面积: 101.63 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: 2
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7