5-[2-(morpholin-2-yl)acetyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 419531
• 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)CC1OCCNC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CC1OCCNC1
• InChI: InChI=1S/C19H23N5O3/c25-18(11-16-12-20-6-9-27-16)23-7-8-24-15(13-23)10-17(22-24)19(26)21-14-4-2-1-3-5-14/h1-5,10,16,20H,6-9,11-13H2,(H,21,26)
• InChIKey: HDCAXKWIVSBUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(morpholin-2-yl)acetyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[2-(morpholin-2-yl)acetyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(morpholin-2-ylacetyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548443
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3843582
• LogD (pH = 7.4): -0.69553053
• Log P: 0.3823382
• 摩尔折射率: 112.4237 cm^3
• 极化性: 38.32696 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.8
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4