N-(2-hydroxyethyl)-5-[2-(2-methyl-1H-indol-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 696965
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1c([nH]c3c1cccc3)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-13-16(15-4-2-3-5-17(15)22-13)11-19(27)24-7-8-25-14(12-24)10-18(23-25)20(28)21-6-9-26/h2-5,10,22,26H,6-9,11-12H2,1H3,(H,21,28)
• InChIKey: OPIILFOEOHBZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-[2-(2-methyl-1H-indol-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-[2-(2-methyl-1H-indol-3-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[(2-methyl-1H-indol-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.016083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.22060001
• LogD (pH = 7.4): 0.22060086
• Log P: 0.22060096
• 摩尔折射率: 116.5373 cm^3
• 极化性: 40.527386 Å^3
• 极化表面积: 103.25 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: 3
• Log P: 1.48
• LOG S: -3.24
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 5