3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 594349
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)n(nc2c1CCCC2)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C18H24N4O/c1-3-15-16-9-6-10-21(16)11-12-22(15)18(23)17-13-7-4-5-8-14(13)19-20(17)2/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3
• InChIKey: UHVUCZVDPSZLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6608028
• LogD (pH = 7.4): 2.6608756
• Log P: 2.6608765
• 摩尔折射率: 101.8885 cm^3
• 极化性: 33.995335 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.58
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 2