N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 646269
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)CC
• Canonical SMILES: CCN(C(=O)c1nn2c(c1)CN(CC2)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H23FN6O/c1-3-25(7-6-18-21-15-5-4-13(20)10-16(15)22-18)19(27)17-11-14-12-24(2)8-9-26(14)23-17/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,21,22)
• InChIKey: PSVZQAYBLJVVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8774478
• LogD (pH = 7.4): 1.5801214
• Log P: 1.5952419
• 摩尔折射率: 112.4269 cm^3
• 极化性: 38.996403 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5