7-ethyl-1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one

• ChemBase编号: 722692
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(c2n(c(n1)C)CCN(C2=O)CC)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCN1CCn2c(C1=O)c(nc2C)C(=O)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C20H28N6O2/c1-4-14-11-21-23-16(14)15-7-6-8-25(12-15)19(27)17-18-20(28)24(5-2)9-10-26(18)13(3)22-17/h11,15H,4-10,12H2,1-3H3,(H,21,23)
• InChIKey: IBFJBEGYBYLRDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3-methyl-5H,6H,7H,8H-imidazo[1,5-a]pyrazin-8-one
• IUPAC传统名: 7-ethyl-1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3-methyl-5H,6H-imidazo[1,5-a]pyrazin-8-one
• 别名: 7-ethyl-1-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-methyl-6,7-dihydroimidazo[1,5-a]pyrazin-8(5H)-one

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7049958
• LogD (pH = 7.4): 0.7055956
• Log P: 0.70560324
• 摩尔折射率: 108.3498 cm^3
• 极化性: 39.75709 Å^3
• 极化表面积: 87.12 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: 1
• Log P: -0.24
• LOG S: -3.11
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4