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

• ChemBase编号: 853561
• 分子式: C11H12ClN5O
• 平均质量: 265.69888
• 单一同位素质量: 265.07303771
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C11H12ClN5O/c1-7-3-14-8(4-13-7)5-15-11(18)10-9(12)6-17(2)16-10/h3-4,6H,5H2,1-2H3,(H,15,18)
• InChIKey: SHJOMRXEGWWVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[(5-methylpyrazin-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.218587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03272856
• LogD (pH = 7.4): -0.03277106
• Log P: -0.03271244
• 摩尔折射率: 77.7374 cm^3
• 极化性: 25.157007 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -1.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3