N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 732876
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)c3cnncc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccnnc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H24N6O2/c1-15-13-16(2)28(26-15)20-5-3-19(4-6-20)25-21(29)17-8-11-27(12-9-17)22(30)18-7-10-23-24-14-18/h3-7,10,13-14,17H,8-9,11-12H2,1-2H3,(H,25,29)
• InChIKey: XYPONRAUEFRDFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyridazine-4-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridazin-4-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99663734
• LogD (pH = 7.4): 0.99794173
• Log P: 0.9979584
• 摩尔折射率: 117.3983 cm^3
• 极化性: 43.096394 Å^3
• 极化表面积: 93.01 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: 0.13
• LOG S: -3.57
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4