N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 472752
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(cn(nc1)C=C)CN1CC(CNC(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ncc(nc1)C
• InChI: InChI=1S/C17H22N6O/c1-3-23-12-15(8-21-23)11-22-5-4-14(10-22)7-20-17(24)16-9-18-13(2)6-19-16/h3,6,8-9,12,14H,1,4-5,7,10-11H2,2H3,(H,20,24)
• InChIKey: QIOGDABBHOBZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(1-ethenylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: 5-methyl-N-({1-[(1-vinyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.735999
• LogD (pH = 7.4): -0.96219736
• Log P: -0.12915967
• 摩尔折射率: 102.7163 cm^3
• 极化性: 34.910137 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.48
• LOG S: -1.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6