5-acetyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 416725
• 分子式: C19H20ClFN4O2
• 平均质量: 390.8391032
• 单一同位素质量: 390.1258818
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1cc2n(n1)CCN(C2)C(=O)C
• InChI: InChI=1S/C19H20ClFN4O2/c1-12(26)23-7-8-25-14(10-23)9-18(22-25)19(27)24(13-5-6-13)11-15-16(20)3-2-4-17(15)21/h2-4,9,13H,5-8,10-11H2,1H3
• InChIKey: XGEGWFFXEOGBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9384993
• LogD (pH = 7.4): 1.9385002
• Log P: 1.9385002
• 摩尔折射率: 111.0286 cm^3
• 极化性: 37.543476 Å^3

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.14