3-methyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 664621
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCC(=O)N1CCC(CC1)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCC(=O)N1CCC(CC1)C)C
• InChI: InChI=1S/C17H28N4O2/c1-4-9-21-12-15(14(3)19-21)17(23)18-8-5-16(22)20-10-6-13(2)7-11-20/h12-13H,4-11H2,1-3H3,(H,18,23)
• InChIKey: DOESCQVTVOMZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-1-propyl-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Log P: 0.97891355
• 摩尔折射率: 101.8908 cm^3
• 极化性: 34.253323 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
• Acid pKa: 13.491021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97877777
• LogD (pH = 7.4): 0.9789115

Provided by Chembridge

• Log P: 2.07
• LOG S: -3.31
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1