N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 360647
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1n(c(c(c1C)CCNC(=O)c1nccnc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1nccnc1)C
• InChI: InChI=1S/C14H19N5O/c1-4-19-11(3)12(10(2)18-19)5-6-17-14(20)13-9-15-7-8-16-13/h7-9H,4-6H2,1-3H3,(H,17,20)
• InChIKey: JXAOPSALQHWEQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrazine-2-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.5216675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12446553
• LogD (pH = 7.4): 0.1267717
• Log P: 0.12680148
• 摩尔折射率: 88.1081 cm^3
• 极化性: 28.60532 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -3.94
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4