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

• ChemBase编号: 543349
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(c(cn1)C)NC(=O)Cc1c(=O)[nH][nH]c1C)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C15H21N5O2/c1-8-7-16-20(10(3)11-4-5-11)14(8)17-13(21)6-12-9(2)18-19-15(12)22/h7,10-11H,4-6H2,1-3H3,(H,17,21)(H2,18,19,22)
• InChIKey: AVTIFTFGCDRTMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.918543
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.57553065
• LogD (pH = 7.4): 0.46998402
• Log P: 0.5771473
• 摩尔折射率: 105.9202 cm^3
• 极化性: 30.968992 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 0.13
• LOG S: -2.84
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5