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

• ChemBase编号: 339289
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cnc(cn1)C)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-5-20-14(6-13(19-20)10(2)3)15(21)18-9-12-8-16-11(4)7-17-12/h6-8,10H,5,9H2,1-4H3,(H,18,21)
• InChIKey: DTTLPWCTIGWXQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62900764
• LogD (pH = 7.4): 0.6290928
• Log P: 0.62909395
• 摩尔折射率: 91.7236 cm^3
• 极化性: 30.441683 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.39
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5