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

• ChemBase编号: 512224
• 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)CCOc1ccccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)CCOc1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-22(2)19(26)23-9-10-24-16(14-23)12-15(21-24)13-20-18(25)8-11-27-17-6-4-3-5-7-17/h3-7,12H,8-11,13-14H2,1-2H3,(H,20,25)
• InChIKey: JKEJEERREKCLAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21165536
• LogD (pH = 7.4): 0.21168257
• Log P: 0.21168299
• 摩尔折射率: 112.2104 cm^3
• 极化性: 38.67181 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: 0.17
• LOG S: -3.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6