2-(1H-indazol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 730966
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1n[nH]c3c1cccc3)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-19(12-17-15-5-1-2-6-16(15)21-22-17)25-9-10-26-14(13-25)11-18(23-26)20(28)24-7-3-4-8-24/h1-2,5-6,11H,3-4,7-10,12-13H2,(H,21,22)
• InChIKey: QTKXGGXYCLDHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indazol-3-yl)-1-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-(1H-indazol-3-ylacetyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.712281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95075667
• LogD (pH = 7.4): 0.9507446
• Log P: 0.9507654
• 摩尔折射率: 116.0896 cm^3
• 极化性: 40.20898 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3