5-methyl-1-propyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 455400
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H24N6O/c1-3-9-23-13(2)15(11-20-23)16(24)21-14-6-4-10-22(12-14)17-18-7-5-8-19-17/h5,7-8,11,14H,3-4,6,9-10,12H2,1-2H3,(H,21,24)
• InChIKey: SQXRTFBPTICRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.858397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6827033
• LogD (pH = 7.4): 1.6848907
• Log P: 1.6849189
• 摩尔折射率: 105.6979 cm^3
• 极化性: 34.62587 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3