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

• ChemBase编号: 596813
• 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)CCc1ccc(cc1)OC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: COc1ccc(cc1)CCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-23(2)20(27)24-10-11-25-17(14-24)12-16(22-25)13-21-19(26)9-6-15-4-7-18(28-3)8-5-15/h4-5,7-8,12H,6,9-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: FDVJBTBLGIWXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5789763
• LogD (pH = 7.4): 0.5790036
• Log P: 0.57900393
• 摩尔折射率: 117.335 cm^3
• 极化性: 40.50486 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.57
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6