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

• ChemBase编号: 753890
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(OC)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1cccc(c1)CC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(26)23-7-8-24-16(13-23)11-15(21-24)12-20-18(25)10-14-5-4-6-17(9-14)27-3/h4-6,9,11H,7-8,10,12-13H2,1-3H3,(H,20,25)
• InChIKey: ULBSDIBHNQCUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methoxyphenyl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(3-methoxyphenyl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(3-methoxyphenyl)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: 13.943047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13440761
• LogD (pH = 7.4): 0.13443477
• Log P: 0.13443524
• 摩尔折射率: 112.734 cm^3
• 极化性: 38.668114 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: -0.22
• LOG S: -3.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5