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

• ChemBase编号: 427738
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1ccc(o1)CSc1[nH]cnn1)C
• InChI: InChI=1S/C17H22N6O2S/c1-4-7-23-12(3)14(11(2)22-23)8-18-16(24)15-6-5-13(25-15)9-26-17-19-10-20-21-17/h5-6,10H,4,7-9H2,1-3H3,(H,18,24)(H,19,20,21)
• InChIKey: HNWCUWYTGNNGDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0863596
• LogD (pH = 7.4): 1.0745481
• Log P: 1.0887381
• 摩尔折射率: 115.0503 cm^3
• 极化性: 37.74396 Å^3
• 极化表面积: 101.63 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: 2
• Log P: 0.82
• LOG S: -2.63
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 8