3-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide

• ChemBase编号: 785119
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)Nc1c(N2CC(CCC2)C)ccc(C(=O)N)c1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)Cc1c(C)[nH][nH]c1=O)C(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-11-4-3-7-24(10-11)16-6-5-13(18(20)26)8-15(16)21-17(25)9-14-12(2)22-23-19(14)27/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,20,26)(H,21,25)(H2,22,23,27)
• InChIKey: HROBLXRBJPIIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide
• IUPAC传统名: 3-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamido]-4-(3-methylpiperidin-1-yl)benzamide
• 别名: 3-{[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]amino}-4-(3-methylpiperidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 7.9183836
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.52028894
• LogD (pH = 7.4): 0.416231
• Log P: 0.52344567
• 摩尔折射率: 116.4821 cm^3
• 极化性: 38.282066 Å^3
• 极化表面积: 116.56 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: 4
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 5