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

• ChemBase编号: 417923
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CCCN(C1)c1ncccn1)CC(C)C
• InChI: InChI=1S/C19H28N6O/c1-4-25-17(12-16(23-25)11-14(2)3)18(26)22-15-7-5-10-24(13-15)19-20-8-6-9-21-19/h6,8-9,12,14-15H,4-5,7,10-11,13H2,1-3H3,(H,22,26)
• InChIKey: CIOJEGLRCXHBJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5116005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4440773
• LogD (pH = 7.4): 2.4463015
• Log P: 2.44633
• 摩尔折射率: 114.2697 cm^3
• 极化性: 38.299343 Å^3
• 极化表面积: 75.94 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: 2.4
• LOG S: -3.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6