7-ethyl-3-methyl-1-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one

• ChemBase编号: 729052
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c2n(c(n1)C)CCN(C2=O)CC)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: CCN1CCn2c(C1=O)c(nc2C)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H24N6O2/c1-3-22-9-10-24-12(2)20-15(16(24)18(22)26)17(25)23-8-4-5-13(11-23)14-6-7-19-21-14/h6-7,13H,3-5,8-11H2,1-2H3,(H,19,21)
• InChIKey: HSOKTLJAYOJFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-3-methyl-1-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one
• IUPAC传统名: 7-ethyl-3-methyl-1-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-5H,6H-imidazo[1,5-a]pyrazin-8-one
• 别名: 7-ethyl-3-methyl-1-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6,7-dihydroimidazo[1,5-a]pyrazin-8(5H)-one

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2530172
• LogD (pH = 7.4): -0.25239503
• Log P: -0.25238678
• 摩尔折射率: 98.7076 cm^3
• 极化性: 36.167435 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: -1.23
• LOG S: -2.06
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3