N-cyclopropyl-5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 709207
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)Nc1ccc(F)cc1)CC2)C(=O)NC1CC1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H18FN5O3/c19-11-1-3-12(4-2-11)21-17(26)18(27)23-7-8-24-14(10-23)9-15(22-24)16(25)20-13-5-6-13/h1-4,9,13H,5-8,10H2,(H,20,25)(H,21,26)
• InChIKey: ZVVQJMNPSHJLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-{[(4-fluorophenyl)carbamoyl]carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[[(4-fluorophenyl)amino](oxo)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.416316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7802009
• LogD (pH = 7.4): 0.78016263
• Log P: 0.7802024
• 摩尔折射率: 106.7867 cm^3
• 极化性: 35.06532 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4