6-{2-[(4-ethylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 842092
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CN1CCC(CC1)CC)CCN(C(=O)C1=NNC(=O)CC1)C2
• Canonical SMILES: CCC1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C19H28N6O2/c1-2-14-5-7-23(8-6-14)12-15-11-16-13-24(9-10-25(16)22-15)19(27)17-3-4-18(26)21-20-17/h11,14H,2-10,12-13H2,1H3,(H,21,26)
• InChIKey: GVYMDFBJHAHGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(4-ethylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{2-[(4-ethylpiperidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[2-[(4-ethyl-1-piperidinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.642228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4375832
• LogD (pH = 7.4): 0.2486259
• Log P: 0.68333596
• 摩尔折射率: 113.5145 cm^3
• 极化性: 39.109383 Å^3
• 极化表面积: 82.83 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: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.99
• 极化表面积: 82.83 Å^2
• 可自由旋转的化学键: 4