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

• ChemBase编号: 421089
• 分子式: C19H22N8O2
• 平均质量: 394.43038
• 单一同位素质量: 394.18657198
• SMILES: c12n(nc(n1)CC(=O)N1Cc3n(nc(c3)C(=O)NC3CC3)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C19H22N8O2/c1-11-7-12(2)27-19(20-11)22-16(24-27)9-17(28)25-5-6-26-14(10-25)8-15(23-26)18(29)21-13-3-4-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,21,29)
• InChIKey: BGQCCRGFLCFGAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37783083
• LogD (pH = 7.4): 0.3778321
• Log P: 0.3778322
• 摩尔折射率: 128.169 cm^3
• 极化性: 38.869576 Å^3
• 极化表面积: 110.31 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: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.68
• 极化表面积: 110.31 Å^2
• 可自由旋转的化学键: 4