N-{1-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 494911
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C20H26N4O4/c1-20(2)12-15(25)11-16(28-20)19(27)23-9-6-14(7-10-23)24-17(5-8-21-24)22-18(26)13-3-4-13/h5,8,11,13-14H,3-4,6-7,9-10,12H2,1-2H3,(H,22,26)
• InChIKey: OQHRQDCEEWCBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC传统名: N-{2-[1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• 别名: N-(1-{1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.503249
• LogD (pH = 7.4): 0.50332266
• Log P: 0.50332403
• 摩尔折射率: 115.6295 cm^3
• 极化性: 39.25373 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -5.18
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4