5-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 594946
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nn2c(c1)CN(Cc1c(c(ncc1CO)C)O)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: OCc1cnc(c(c1CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)O)C
• InChI: InChI=1S/C21H23N5O3/c1-14-20(28)18(15(13-27)10-22-14)12-25-7-8-26-17(11-25)9-19(24-26)21(29)23-16-5-3-2-4-6-16/h2-6,9-10,27-28H,7-8,11-13H2,1H3,(H,23,29)
• InChIKey: RZSSSDJOJBUTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.6336715
• LogD (pH = 7.4): 1.0630672
• Log P: 1.1359698
• 摩尔折射率: 122.4181 cm^3
• 极化性: 41.37089 Å^3
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.205923
• 质子受体: 6

Provided by Chembridge

• 质子供体: 3
• Log P: 1.19
• LOG S: -3.08
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6