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

• ChemBase编号: 421194
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)9-14-10-15(22-21-14)16(24)20-13-5-3-8-23(11-13)17-18-6-4-7-19-17/h4,6-7,10,12-13H,3,5,8-9,11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: SXFWJHDPAYLQRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.777633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9635332
• LogD (pH = 7.4): 1.964045
• Log P: 1.965846
• 摩尔折射率: 94.3051 cm^3
• 极化性: 34.70434 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.22
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4