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

• ChemBase编号: 679143
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CNC(=O)COc1cc(c(cc1)C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(COc1ccc(c(c1)C)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14-5-6-18(9-15(14)2)28-13-19(26)21-11-16-10-17-12-24(20(27)23(3)4)7-8-25(17)22-16/h5-6,9-10H,7-8,11-13H2,1-4H3,(H,21,26)
• InChIKey: OVEZWNYDQGJVDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0014855
• LogD (pH = 7.4): 1.001512
• Log P: 1.001513
• 摩尔折射率: 117.5934 cm^3
• 极化性: 40.355835 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5