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

• ChemBase编号: 713332
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: N1(N=C(CC1)C)CC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)NC(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C16H20N6O/c1-12-7-8-21(20-12)9-16(23)19-13(2)14-3-5-15(6-4-14)22-11-17-10-18-22/h3-6,10-11,13H,7-9H2,1-2H3,(H,19,23)
• InChIKey: ZBTGUQLRQZZVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.996646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35256547
• LogD (pH = 7.4): 0.36152577
• Log P: 0.36164132
• 摩尔折射率: 88.8563 cm^3
• 极化性: 33.882877 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: -1.21
• LOG S: -1.75
• 极化表面积: 75.41 Å^2
• 可自由旋转的化学键: 5