N-cyclopropyl-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 539109
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nn2c(c1)CN(Cc1n(ccc1)c1cnccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1cccn1c1cccnc1)NC1CC1
• InChI: InChI=1S/C20H22N6O/c27-20(22-15-5-6-15)19-11-18-14-24(9-10-26(18)23-19)13-17-4-2-8-25(17)16-3-1-7-21-12-16/h1-4,7-8,11-12,15H,5-6,9-10,13-14H2,(H,22,27)
• InChIKey: XYUKJMMCVCXFKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9673996
• LogD (pH = 7.4): 1.3968062
• Log P: 1.4050305
• 摩尔折射率: 124.3125 cm^3
• 极化性: 39.530228 Å^3
• 极化表面积: 67.98 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: 1.39
• LOG S: -3.03
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5