N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(5-methylpyrazin-2-yl)methyl]amino}acetamide

• ChemBase编号: 645230
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1ncc(nc1)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1ncc(nc1)C)C
• InChI: InChI=1S/C15H22N6O/c1-5-21-12(4)15(11(3)20-21)19-14(22)9-16-7-13-8-17-10(2)6-18-13/h6,8,16H,5,7,9H2,1-4H3,(H,19,22)
• InChIKey: UTHRARGCWIBAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(5-methylpyrazin-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(5-methylpyrazin-2-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(5-methylpyrazin-2-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.431519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8545167
• LogD (pH = 7.4): -0.73658943
• Log P: -0.6630234
• 摩尔折射率: 96.8166 cm^3
• 极化性: 32.089916 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.7
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6