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

• ChemBase编号: 326064
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H31N5O2/c1-26(2)19-9-7-18(8-10-19)23(30)27-15-12-20(13-16-27)28-21(11-14-24-28)25-22(29)17-5-3-4-6-17/h7-11,14,17,20H,3-6,12-13,15-16H2,1-2H3,(H,25,29)
• InChIKey: ORRRKVAVYBHWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6088948
• LogD (pH = 7.4): 2.612908
• Log P: 2.6129596
• 摩尔折射率: 130.5003 cm^3
• 极化性: 44.38768 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -6.87
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4