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

• ChemBase编号: 421097
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1([nH]nc(c1)CNC(=O)c1oc(cc1)CSc1[nH]cnn1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H20N6O2S/c1-16(2,3)13-6-10(20-21-13)7-17-14(23)12-5-4-11(24-12)8-25-15-18-9-19-22-15/h4-6,9H,7-8H2,1-3H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: AZSNGKKINOLADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834154
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3008507
• LogD (pH = 7.4): 1.2872428
• Log P: 1.3013295
• 摩尔折射率: 98.8417 cm^3
• 极化性: 36.06667 Å^3
• 极化表面积: 112.49 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: 3
• Log P: 0.91
• LOG S: -2.6
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 7