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

• ChemBase编号: 448388
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccc(cc1)OC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(cc1)NC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-22(2)18(26)23-8-9-24-15(12-23)10-14(21-24)11-19-17(25)20-13-4-6-16(27-3)7-5-13/h4-7,10H,8-9,11-12H2,1-3H3,(H2,19,20,25)
• InChIKey: JGVPGMLMKHRPQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({[(4-methoxyphenyl)carbamoyl]amino}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[({[(4-methoxyphenyl)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: 14.172304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20776682
• LogD (pH = 7.4): 0.20779398
• Log P: 0.2077944
• 摩尔折射率: 113.1439 cm^3
• 极化性: 37.974636 Å^3
• 极化表面积: 91.73 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: 0.04
• LOG S: -3.26
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4