1-ethyl-3-(propan-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 509934
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC(Cc1cnccn1)C)C(C)C
• InChI: InChI=1S/C16H23N5O/c1-5-21-15(9-14(20-21)11(2)3)16(22)19-12(4)8-13-10-17-6-7-18-13/h6-7,9-12H,5,8H2,1-4H3,(H,19,22)
• InChIKey: GBIFTERYYABFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(propan-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-(1-methyl-2-pyrazin-2-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.519021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1512357
• LogD (pH = 7.4): 1.1513106
• Log P: 1.1513115
• 摩尔折射率: 96.2503 cm^3
• 极化性: 32.355175 Å^3
• 极化表面积: 72.7 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: 1.22
• LOG S: -2.44
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6