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

• ChemBase编号: 591012
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: C(=O)(CN1N=C(CC1)C)N(C(Cc1ncccc1C)C)C
• Canonical SMILES: CC(N(C(=O)CN1CCC(=N1)C)C)Cc1ncccc1C
• InChI: InChI=1S/C16H24N4O/c1-12-6-5-8-17-15(12)10-14(3)19(4)16(21)11-20-9-7-13(2)18-20/h5-6,8,14H,7,9-11H2,1-4H3
• InChIKey: OCBPEDOKNOCXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.93076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6644849
• LogD (pH = 7.4): 0.7982545
• Log P: 0.8002521
• 摩尔折射率: 83.2787 cm^3
• 极化性: 32.240906 Å^3
• 极化表面积: 48.8 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: 0
• Log P: -0.74
• LOG S: -0.68
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 5