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

• ChemBase编号: 507040
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccc(cc1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccc(cc1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N6O2/c1-14-4-6-15(7-5-14)11-20-18(26)21-12-16-10-17-13-24(19(27)23(2)3)8-9-25(17)22-16/h4-7,10H,8-9,11-13H2,1-3H3,(H2,20,21,26)
• InChIKey: TZXDBXMPBXBYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.63078
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.58576417
• LogD (pH = 7.4): 0.58579135
• Log P: 0.5857917
• 摩尔折射率: 114.7761 cm^3
• 极化性: 39.040665 Å^3
• 极化表面积: 82.5 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: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.34
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4