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

• ChemBase编号: 774485
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C23H30N6O/c1-4-28-16-19(18(3)26-28)15-27-13-10-20(11-14-27)29-22(9-12-24-29)25-23(30)21-8-6-5-7-17(21)2/h5-9,12,16,20H,4,10-11,13-15H2,1-3H3,(H,25,30)
• InChIKey: UGPZXDSNQPTUMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20799652
• LogD (pH = 7.4): 1.9798859
• Log P: 2.7630205
• 摩尔折射率: 143.0966 cm^3
• 极化性: 45.040375 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.59
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5