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

• ChemBase编号: 465645
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(nn2c(c1)CN(C(=O)NCc1cc(F)ccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H22FN5O2/c20-15-5-3-4-14(10-15)12-21-19(27)24-8-9-25-16(13-24)11-17(22-25)18(26)23-6-1-2-7-23/h3-5,10-11H,1-2,6-9,12-13H2,(H,21,27)
• InChIKey: OOURNEGBWCSERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-(3-fluorobenzyl)-2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.960914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.164818
• LogD (pH = 7.4): 1.1648189
• Log P: 1.164819
• 摩尔折射率: 110.127 cm^3
• 极化性: 36.76604 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3