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

• ChemBase编号: 581774
• 分子式: C15H20ClN7O2
• 平均质量: 365.818
• 单一同位素质量: 365.1367006
• SMILES: c12n(nc(c1)CNC(=O)Cn1ncc(c1)Cl)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C15H20ClN7O2/c1-20(2)15(25)21-3-4-23-13(9-21)5-12(19-23)7-17-14(24)10-22-8-11(16)6-18-22/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,24)
• InChIKey: RXFYNIRGIZGDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-chloro-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-chloropyrazol-1-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(4-chloro-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: 12.478738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8357937
• LogD (pH = 7.4): -0.83575743
• Log P: -0.83575374
• 摩尔折射率: 114.756 cm^3
• 极化性: 34.971912 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: -0.62
• LOG S: -2.65
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4