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

• ChemBase编号: 582524
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(n2nccc2)cc1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H30N6O/c31-24(20-4-1-2-5-20)27-23-10-14-26-30(23)22-11-16-28(17-12-22)18-19-6-8-21(9-7-19)29-15-3-13-25-29/h3,6-10,13-15,20,22H,1-2,4-5,11-12,16-18H2,(H,27,31)
• InChIKey: SHWPLSLSEHXBDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21918842
• LogD (pH = 7.4): 1.9289474
• Log P: 3.2341385
• 摩尔折射率: 134.1043 cm^3
• 极化性: 47.092373 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: 3.06
• LOG S: -6.24
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6