N-(1-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 501676
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(n2c(NC(=O)C3CC3)ccn2)CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C23H28N6O/c1-27-15-19(22(26-27)17-5-3-2-4-6-17)16-28-13-10-20(11-14-28)29-21(9-12-24-29)25-23(30)18-7-8-18/h2-6,9,12,15,18,20H,7-8,10-11,13-14,16H2,1H3,(H,25,30)
• InChIKey: QEPBHKPPDBCNDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4414215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2827784
• LogD (pH = 7.4): 1.4316876
• Log P: 2.7201185
• 摩尔折射率: 140.2082 cm^3
• 极化性: 45.852966 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: 1.8
• LOG S: -5.99
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6