N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 524702
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H27N5O/c1-11(2)9-14-10-16(22(5)21-14)17(23)18-8-6-7-15-12(3)19-20-13(15)4/h10-11H,6-9H2,1-5H3,(H,18,23)(H,19,20)
• InChIKey: FRDRLSXFLDMRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.372638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0482025
• LogD (pH = 7.4): 2.0516908
• Log P: 2.0517356
• 摩尔折射率: 104.5792 cm^3
• 极化性: 34.479134 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.33
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7