N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 863552
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCCn2ncnc2)C)ccc1
• Canonical SMILES: CN(C(=O)CCCn1ncnc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H20N6O/c1-21(17(24)7-3-9-22-14-18-13-20-22)12-15-5-2-6-16(11-15)23-10-4-8-19-23/h2,4-6,8,10-11,13-14H,3,7,9,12H2,1H3
• InChIKey: XCDNXTFUIUEXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1686423
• LogD (pH = 7.4): 1.1689408
• Log P: 1.1689446
• 摩尔折射率: 104.2644 cm^3
• 极化性: 35.17825 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.37
• LOG S: -1.88
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7