N-[(2,4-dichloro-6-methylphenyl)methyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 846598
• 分子式: C16H18Cl2N4O
• 平均质量: 353.24632
• 单一同位素质量: 352.08576658
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCc1c(cc(cc1C)Cl)Cl
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C16H18Cl2N4O/c1-10-5-11(17)6-14(18)13(10)8-19-16(23)15-7-12-9-21(2)3-4-22(12)20-15/h5-7H,3-4,8-9H2,1-2H3,(H,19,23)
• InChIKey: NZMSAADAUHRBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.975783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5088246
• LogD (pH = 7.4): 2.9859054
• Log P: 2.9971294
• 摩尔折射率: 104.2791 cm^3
• 极化性: 35.04761 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3