N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 700539
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(onc2C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C1CCOC1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N5O4/c1-13-17(14(2)29-23-13)11-19(26)24-8-4-16(5-9-24)25-18(3-7-21-25)22-20(27)15-6-10-28-12-15/h3,7,15-16H,4-6,8-12H2,1-2H3,(H,22,27)
• InChIKey: AGYBZVODDAIWGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35615245
• LogD (pH = 7.4): -0.35603294
• Log P: -0.35603097
• 摩尔折射率: 118.7008 cm^3
• 极化性: 40.077374 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.42
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5