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

• ChemBase编号: 393861
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccc(C(=O)C)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H24N6O3/c1-13(26)14-4-6-15(7-5-14)21-18(27)20-11-16-10-17-12-24(19(28)23(2)3)8-9-25(17)22-16/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,27)
• InChIKey: YAMSBVGBUILWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-acetylphenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[(4-acetylphenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[({[(4-acetylphenyl)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: 12.978855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07691441
• LogD (pH = 7.4): -0.076888256
• Log P: -0.07688682
• 摩尔折射率: 117.0835 cm^3
• 极化性: 39.19119 Å^3
• 极化表面积: 99.57 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: 2
• Log P: 0.27
• LOG S: -3.54
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4