5-[(2-hydroxy-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 692544
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)CN(Cc1c(c(ccc1)C)O)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)Cc1cccc(c1O)C)NCc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-15-5-4-6-16(20(15)27)13-25-9-10-26-18(14-25)11-19(24-26)21(28)23-12-17-7-2-3-8-22-17/h2-8,11,27H,9-10,12-14H2,1H3,(H,23,28)
• InChIKey: OIJUMOQCVOMZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-hydroxy-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2-hydroxy-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(2-hydroxy-3-methylbenzyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.097913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0356607
• LogD (pH = 7.4): 2.0145822
• Log P: 2.0737472
• 摩尔折射率: 118.5839 cm^3
• 极化性: 40.55716 Å^3
• 极化表面积: 83.28 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: 1.5
• LOG S: -1.35
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5