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

• ChemBase编号: 640106
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H24N6O/c1-2-5-14-10-15(22-21-14)16(24)20-11-13-6-3-9-23(12-13)17-18-7-4-8-19-17/h4,7-8,10,13H,2-3,5-6,9,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: NJLDFBCAQCVBEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7211972
• LogD (pH = 7.4): 1.7218616
• Log P: 1.7235814
• 摩尔折射率: 94.6965 cm^3
• 极化性: 34.704426 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.53
• LOG S: -2.9
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6