1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 493024
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(cn(nc1)C)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-24-14-16(13-22-24)15-25-11-7-17(8-12-25)20(27)23-18-3-5-19(6-4-18)26-10-2-9-21-26/h2-6,9-10,13-14,17H,7-8,11-12,15H2,1H3,(H,23,27)
• InChIKey: HQHZDFLRXMDRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6685287
• LogD (pH = 7.4): 1.1052738
• Log P: 1.9357337
• 摩尔折射率: 118.525 cm^3
• 极化性: 40.448406 Å^3
• 极化表面积: 67.98 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: 1.55
• LOG S: -4.43
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5