N-{1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 845356
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C23H28N6O2/c1-4-17-15-20(27(3)26-17)23(31)28-13-10-18(11-14-28)29-21(9-12-24-29)25-22(30)19-8-6-5-7-16(19)2/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,25,30)
• InChIKey: CASIBMVBJMQIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC传统名: N-{2-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• 别名: N-(1-{1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3831806
• LogD (pH = 7.4): 2.383343
• Log P: 2.3833451
• 摩尔折射率: 143.1815 cm^3
• 极化性: 44.61133 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -6.94
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4