N2-cyclopropyl-N5-[(3-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide

• ChemBase编号: 795332
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)NCc1cc(OC)ccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-27-16-4-2-3-13(9-16)11-20-19(26)23-7-8-24-15(12-23)10-17(22-24)18(25)21-14-5-6-14/h2-4,9-10,14H,5-8,11-12H2,1H3,(H,20,26)(H,21,25)
• InChIKey: JEYJPBRPMUANSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N5-[(3-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• IUPAC传统名: N2-cyclopropyl-N5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• 别名: N~2~-cyclopropyl-N~5~-(3-methoxybenzyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.98534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70053583
• LogD (pH = 7.4): 0.70053667
• Log P: 0.7005368
• 摩尔折射率: 111.1473 cm^3
• 极化性: 37.750496 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.88
• LOG S: -2.65
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5