N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 781273
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-23-9-5-8-18(20(23)27)19(26)21-13-15-12-17-14-24(10-11-25(17)22-15)16-6-3-2-4-7-16/h5,8-9,12,16H,2-4,6-7,10-11,13-14H2,1H3,(H,21,26)
• InChIKey: XHHAWGJBQOQQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.481261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2262701
• LogD (pH = 7.4): 0.4827012
• Log P: 0.9674631
• 摩尔折射率: 116.1944 cm^3
• 极化性: 39.64036 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.31
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4