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

• ChemBase编号: 713297
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)F)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13-10-14(4-5-16(13)20)19(27)24-8-9-25-15(12-24)11-17(22-25)18(26)21-6-7-23(2)3/h4-5,10-11H,6-9,12H2,1-3H3,(H,21,26)
• InChIKey: MNMFEPJHQLMUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5807688
• LogD (pH = 7.4): 0.16781497
• Log P: 1.3069822
• 摩尔折射率: 113.2341 cm^3
• 极化性: 37.574688 Å^3
• 极化表面积: 70.47 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: 1.54
• LOG S: -3.24
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5