N-[1-(1-{1-[(propan-2-yl)carbamoyl]ethyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide

• ChemBase编号: 600578
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)NC(C)C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CC(NC(=O)C(N1CCC(CC1)n1nccc1NC(=O)C1CCCC1)C)C
• InChI: InChI=1S/C20H33N5O2/c1-14(2)22-19(26)15(3)24-12-9-17(10-13-24)25-18(8-11-21-25)23-20(27)16-6-4-5-7-16/h8,11,14-17H,4-7,9-10,12-13H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: OVXHWIYMSGVRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{1-[(propan-2-yl)carbamoyl]ethyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[1-(isopropylcarbamoyl)ethyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-(1-{1-[2-(isopropylamino)-1-methyl-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.435435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5307531
• LogD (pH = 7.4): 1.1775787
• Log P: 1.6607109
• 摩尔折射率: 117.5948 cm^3
• 极化性: 40.84841 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6