2,2-dimethyl-N-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 578649
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2ccccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-23(2,3)22(30)26-21-9-12-24-29(21)20-10-13-27(14-11-20)16-18-15-25-28(17-18)19-7-5-4-6-8-19/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3,(H,26,30)
• InChIKey: MALMFOVXYIFREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[(1-phenylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-(1-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.378453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9310297
• LogD (pH = 7.4): 2.6910212
• Log P: 3.3647413
• 摩尔折射率: 131.2055 cm^3
• 极化性: 45.981182 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: 2.82
• LOG S: -5.88
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6