N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-1-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 702372
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)Nc1cc(ccc1N1CCCC(C1)C)C(=O)N
• InChI: InChI=1S/C20H27N5O2/c1-3-10-25-18(8-9-22-25)20(27)23-16-12-15(19(21)26)6-7-17(16)24-11-4-5-14(2)13-24/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H2,21,26)(H,23,27)
• InChIKey: RPHKCBYXZYWXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-1-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-2-propylpyrazole-3-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-1-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.777729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4648976
• LogD (pH = 7.4): 2.4663253
• Log P: 2.4663453
• 摩尔折射率: 119.7656 cm^3
• 极化性: 39.499863 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6