N-(1-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 454281
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(n(ncc1)C1CCN(CC(=O)NC2CC2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(CN1CCC(CC1)n1nccc1NC(=O)C1CCOC1)NC1CC1
• InChI: InChI=1S/C18H27N5O3/c24-17(20-14-1-2-14)11-22-8-4-15(5-9-22)23-16(3-7-19-23)21-18(25)13-6-10-26-12-13/h3,7,13-15H,1-2,4-6,8-12H2,(H,20,24)(H,21,25)
• InChIKey: DXVIJTVEPNHCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(cyclopropylcarbamoyl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(cyclopropylamino)-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.377007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6700814
• LogD (pH = 7.4): -1.0653955
• Log P: -0.7524607
• 摩尔折射率: 108.5392 cm^3
• 极化性: 37.173664 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6