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

• ChemBase编号: 766599
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: c1(cn(nc1)C)C(NC(=O)CCCn1ncnc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CCCn1cncn1
• InChI: InChI=1S/C12H18N6O/c1-10(11-6-14-17(2)7-11)16-12(19)4-3-5-18-9-13-8-15-18/h6-10H,3-5H2,1-2H3,(H,16,19)
• InChIKey: FQXGAKQKUSKRSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.885725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2964367
• LogD (pH = 7.4): -0.29611894
• Log P: -0.29611486
• 摩尔折射率: 94.3282 cm^3
• 极化性: 26.713554 Å^3
• 极化表面积: 77.63 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: 1
• Log P: -1.51
• LOG S: -1.13
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6