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

• ChemBase编号: 773119
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NCC(C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CC(CNC(=O)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)13-21-19(26)14-24-11-8-17(9-12-24)25-18(7-10-22-25)23-20(27)16-5-3-4-6-16/h7,10,15-17H,3-6,8-9,11-14H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: CKFKJDWBPRZXMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.437101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2241782
• LogD (pH = 7.4): 1.3142028
• Log P: 1.5628668
• 摩尔折射率: 117.6777 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7