2-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 425390
• 分子式: C18H26ClN7O
• 平均质量: 391.89834
• 单一同位素质量: 391.18873617
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC1CCN(CC1)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C18H26ClN7O/c1-4-26-13(3)18(12(2)24-26)21-17(27)11-20-14-7-9-25(10-8-14)16-6-5-15(19)22-23-16/h5-6,14,20H,4,7-11H2,1-3H3,(H,21,27)
• InChIKey: OQMCQCMRJUXGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-{[1-(6-chloropyridazin-3-yl)piperidin-4-yl]amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.436372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8207803
• LogD (pH = 7.4): -0.14247812
• Log P: 0.97416955
• 摩尔折射率: 122.2841 cm^3
• 极化性: 40.084682 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.18
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6