2-{[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 860248
• 分子式: C16H22ClN7O2
• 平均质量: 379.84458
• 单一同位素质量: 379.15235066
• SMILES: c12n(nc(c1)CNC(=O)Cn1nc(c(c1)Cl)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cn1cc(c(n1)C)Cl)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C16H22ClN7O2/c1-11-14(17)9-23(19-11)10-15(25)18-7-12-6-13-8-22(16(26)21(2)3)4-5-24(13)20-12/h6,9H,4-5,7-8,10H2,1-3H3,(H,18,25)
• InChIKey: LZIFCDGMQXJQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-chloro-3-methyl-1H-pyrazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(4-chloro-3-methylpyrazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.54941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70455086
• LogD (pH = 7.4): -0.7043884
• Log P: -0.70438355
• 摩尔折射率: 119.3475 cm^3
• 极化性: 36.72323 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.14
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4