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

• ChemBase编号: 748524
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(n(ccn1)C)C(NC(=O)CN1N=C(CC1)C)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)CN1CCC(=N1)C
• InChI: InChI=1S/C14H23N5O/c1-10(2)13(14-15-6-8-18(14)4)16-12(20)9-19-7-5-11(3)17-19/h6,8,10,13H,5,7,9H2,1-4H3,(H,16,20)
• InChIKey: OTNZTBXMLDWQAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.891727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33394927
• LogD (pH = 7.4): 0.16541845
• Log P: 0.18039937
• 摩尔折射率: 77.5697 cm^3
• 极化性: 29.957531 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.48
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5