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

• ChemBase编号: 832308
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(ncc(c1)CN(C(=O)CCCn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CCCn1cncn1
• InChI: InChI=1S/C17H20N6O/c1-21(17(24)8-5-9-22-14-18-13-20-22)11-15-10-19-23(12-15)16-6-3-2-4-7-16/h2-4,6-7,10,12-14H,5,8-9,11H2,1H3
• InChIKey: VBWDYEOFFPXULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 1.1686682
• LogD (pH = 7.4): 1.1689411
• Log P: 1.1689446
• 摩尔折射率: 104.2644 cm^3
• 极化性: 35.17854 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