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

• ChemBase编号: 756546
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)c1c(C)cccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1cnc(nc1)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C22H24N6O/c1-15-4-2-3-5-19(15)21-23-11-16(12-24-21)13-27-8-9-28-18(14-27)10-20(26-28)22(29)25-17-6-7-17/h2-5,10-12,17H,6-9,13-14H2,1H3,(H,25,29)
• InChIKey: APVICTCHFMUCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2791536
• LogD (pH = 7.4): 2.434292
• Log P: 2.4366763
• 摩尔折射率: 133.9561 cm^3
• 极化性: 42.694706 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.5
• LOG S: -3.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5