2-[2-(cyclopropylcarbamoyl)ethyl]-N-(3-fluorophenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 663614
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)Nc1cc(F)ccc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN5O2/c20-13-2-1-3-15(10-13)22-19(27)24-8-9-25-17(12-24)11-16(23-25)6-7-18(26)21-14-4-5-14/h1-3,10-11,14H,4-9,12H2,(H,21,26)(H,22,27)
• InChIKey: IIIPNFJPOMRWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclopropylcarbamoyl)ethyl]-N-(3-fluorophenyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[2-(cyclopropylcarbamoyl)ethyl]-N-(3-fluorophenyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[3-(cyclopropylamino)-3-oxopropyl]-N-(3-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.829642
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2067571
• LogD (pH = 7.4): 1.2068028
• Log P: 1.206805
• 摩尔折射率: 110.4469 cm^3
• 极化性: 36.953888 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.27
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5