2-chloro-N-{[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 369484
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)CNC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C21H27ClN4O2/c1-3-7-16-12-19(25(2)24-16)21(28)26-11-6-8-15(14-26)13-23-20(27)17-9-4-5-10-18(17)22/h4-5,9-10,12,15H,3,6-8,11,13-14H2,1-2H3,(H,23,27)
• InChIKey: NIGHZUXELFCJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-({1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.60756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8858855
• LogD (pH = 7.4): 2.8859737
• Log P: 2.8859751
• 摩尔折射率: 122.5502 cm^3
• 极化性: 41.84071 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -6.47
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4