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

• ChemBase编号: 631986
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(n1nccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1nncn1C(C)C)C)n1cccn1
• InChI: InChI=1S/C14H22N6O/c1-5-12(20-8-6-7-16-20)14(21)18(4)9-13-17-15-10-19(13)11(2)3/h6-8,10-12H,5,9H2,1-4H3
• InChIKey: KDMDCBAAOWSLLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32634544
• LogD (pH = 7.4): 0.32655954
• Log P: 0.32656226
• 摩尔折射率: 92.8542 cm^3
• 极化性: 30.390198 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.93
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6