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

• ChemBase编号: 351589
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n3nccc3)ccc(c2)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C23H28N6O/c1-17-3-6-21(28-12-2-10-24-28)19(15-17)16-27-13-8-20(9-14-27)29-22(7-11-25-29)26-23(30)18-4-5-18/h2-3,6-7,10-12,15,18,20H,4-5,8-9,13-14,16H2,1H3,(H,26,30)
• InChIKey: GUUPULYDLWKNCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26905543
• LogD (pH = 7.4): 1.3821192
• Log P: 2.8584225
• 摩尔折射率: 129.9435 cm^3
• 极化性: 45.171013 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: 2.44
• LOG S: -5.96
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6