N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 541775
• 分子式: C12H20N6O
• 平均质量: 264.3268
• 单一同位素质量: 264.16985929
• SMILES: c1(ncnn1CC)C(NC(=O)CN1N=C(CC1)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CN1CCC(=N1)C)C
• InChI: InChI=1S/C12H20N6O/c1-4-18-12(13-8-14-18)10(3)15-11(19)7-17-6-5-9(2)16-17/h8,10H,4-7H2,1-3H3,(H,15,19)
• InChIKey: LLSJSIFTZUXENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.6337385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71764904
• LogD (pH = 7.4): -0.71419996
• Log P: -0.7141535
• 摩尔折射率: 83.5487 cm^3
• 极化性: 27.25756 Å^3
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.06
• LOG S: -0.68
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 5