2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 681215
• 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(=O)C(N2CCCC2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H33N5O2/c1-15(23-11-5-6-12-23)18(26)24-13-8-16(9-14-24)25-17(7-10-21-25)22-19(27)20(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3,(H,22,27)
• InChIKey: XOGROUCCZJBYAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(1-{1-[2-(pyrrolidin-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: 2,2-dimethyl-N-(2-{1-[2-(pyrrolidin-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• 别名: 2,2-dimethyl-N-{1-[1-(2-pyrrolidin-1-ylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.378452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1254252
• LogD (pH = 7.4): 0.6418279
• Log P: 1.6474043
• 摩尔折射率: 117.9663 cm^3
• 极化性: 40.927197 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: 1.96
• LOG S: -3.61
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5