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

• ChemBase编号: 649646
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c12n(nc(c1)CNC(=O)C(c1ccc(cc1)OC)O)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)O
• InChI: InChI=1S/C19H25N5O4/c1-22(2)19(27)23-8-9-24-15(12-23)10-14(21-24)11-20-18(26)17(25)13-4-6-16(28-3)7-5-13/h4-7,10,17,25H,8-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: ZRVNXYJXHIRCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-hydroxy-2-(4-methoxyphenyl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-hydroxy-2-(4-methoxyphenyl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[hydroxy(4-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: 12.3070545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5807509
• LogD (pH = 7.4): -0.58072877
• Log P: -0.5807232
• 摩尔折射率: 114.0722 cm^3
• 极化性: 39.316322 Å^3
• 极化表面积: 99.93 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.14
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 5