2-({[(3-chlorophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 837382
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(Cl)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H21ClN6O2/c1-22(2)17(26)23-6-7-24-15(11-23)9-14(21-24)10-19-16(25)20-13-5-3-4-12(18)8-13/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,19,20,25)
• InChIKey: LENIDBQGYBVRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-chlorophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[(3-chlorophenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[({[(3-chlorophenyl)amino]carbonyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.210082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9694828
• LogD (pH = 7.4): 0.96950936
• Log P: 0.9695103
• 摩尔折射率: 111.4855 cm^3
• 极化性: 37.347855 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 1.45
• LOG S: -3.19
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3