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

• ChemBase编号: 771039
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H24N6O/c1-22-8-9-23-12(11-22)10-16(21-23)17(24)18-7-6-15-13-4-2-3-5-14(13)19-20-15/h10H,2-9,11H2,1H3,(H,18,24)(H,19,20)
• InChIKey: UZORAURSEGGLSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39667848
• LogD (pH = 7.4): 0.874696
• Log P: 0.88593364
• 摩尔折射率: 105.117 cm^3
• 极化性: 34.642017 Å^3
• 极化表面积: 78.84 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: 0.45
• LOG S: -1.98
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4