N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 534639
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1[nH]nc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H25N7O/c1-14(2)12-26-7-8-27-17(13-26)9-16(25-27)11-22-20(28)19-10-18(23-24-19)15-3-5-21-6-4-15/h3-6,9-10,14H,7-8,11-13H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: PTDSWONUJFGVRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3552475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2613621
• LogD (pH = 7.4): 0.51089776
• Log P: 1.0481136
• 摩尔折射率: 119.3945 cm^3
• 极化性: 41.873646 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.25
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6