N-cyclopropyl-5-[2-(1H-indazol-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 850867
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1n[nH]c3c1cccc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N6O2/c26-18(10-16-14-3-1-2-4-15(14)21-22-16)24-7-8-25-13(11-24)9-17(23-25)19(27)20-12-5-6-12/h1-4,9,12H,5-8,10-11H2,(H,20,27)(H,21,22)
• InChIKey: IWRHAXSELWDZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(1H-indazol-3-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(1H-indazol-3-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(1H-indazol-3-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.710758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78684765
• LogD (pH = 7.4): 0.7868356
• Log P: 0.7868564
• 摩尔折射率: 110.8631 cm^3
• 极化性: 38.37058 Å^3
• 极化表面积: 95.91 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: 2
• Log P: 1.44
• LOG S: -3.08
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4