2-methyl-N-{1-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 591255
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=NN(C(=O)CC2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H26N6O3/c1-15-5-3-4-6-17(15)21(30)24-19-9-12-23-28(19)16-10-13-27(14-11-16)22(31)18-7-8-20(29)26(2)25-18/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3,(H,24,30)
• InChIKey: YBRPTUKLUXHZBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[1-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 2-methyl-N-{2-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 2-methyl-N-(1-{1-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3336495
• LogD (pH = 7.4): 1.3337189
• Log P: 1.3337198
• 摩尔折射率: 127.927 cm^3
• 极化性: 43.49837 Å^3
• 极化表面积: 99.9 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -6.29
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 4