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

• ChemBase编号: 672331
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c1(nn2c(c1)CN(Cc1nn(cc1Cl)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Cn1cc(c(n1)CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)Cl
• InChI: InChI=1S/C18H19ClN6O/c1-23-11-15(19)17(21-23)12-24-7-8-25-14(10-24)9-16(22-25)18(26)20-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10,12H2,1H3,(H,20,26)
• InChIKey: NIHYTWMPHGPALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(4-chloro-1-methylpyrazol-3-yl)methyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(4-chloro-1-methyl-1H-pyrazol-3-yl)methyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.400894
• LogD (pH = 7.4): 2.406489
• Log P: 2.4065638
• 摩尔折射率: 124.3727 cm^3
• 极化性: 37.926544 Å^3
• 极化表面积: 67.98 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: 2.13
• LOG S: -3.73
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4