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

• ChemBase编号: 754024
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c(cc1)C)O)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccc(c(c1)O)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-4-5-14(10-17(13)25)19(27)23-8-9-24-15(12-23)11-16(21-24)18(26)20-6-7-22(2)3/h4-5,10-11,25H,6-9,12H2,1-3H3,(H,20,26)
• InChIKey: FIQWRRQUMRKKJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277403
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.024548
• LogD (pH = 7.4): -0.28191075
• Log P: 0.5306307
• 摩尔折射率: 114.9986 cm^3
• 极化性: 38.494976 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.31
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5