2-(3-{3-[6-(dimethylamino)pyridazin-3-yl]phenyl}-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 593011
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: n1n(CC(=O)NCc2occc2)ccc1c1cc(c2nnc(N(C)C)cc2)ccc1
• Canonical SMILES: O=C(Cn1ccc(n1)c1cccc(c1)c1ccc(nn1)N(C)C)NCc1ccco1
• InChI: InChI=1S/C22H22N6O2/c1-27(2)21-9-8-19(24-25-21)16-5-3-6-17(13-16)20-10-11-28(26-20)15-22(29)23-14-18-7-4-12-30-18/h3-13H,14-15H2,1-2H3,(H,23,29)
• InChIKey: YZRRPCJOVUAUIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[6-(dimethylamino)pyridazin-3-yl]phenyl}-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-{3-[6-(dimethylamino)pyridazin-3-yl]phenyl}pyrazol-1-yl)-N-(furan-2-ylmethyl)acetamide
• 别名: 2-(3-{3-[6-(dimethylamino)-3-pyridazinyl]phenyl}-1H-pyrazol-1-yl)-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.9655075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6452072
• LogD (pH = 7.4): 2.6516688
• Log P: 2.6517527
• 摩尔折射率: 126.7453 cm^3
• 极化性: 45.26566 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.47
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7