N-(1-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 372638
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C2CCCCC2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C24H34N4O2S/c29-24(19-11-15-30-17-19)26-23-8-12-25-28(23)20-9-13-27(14-10-20)16-21-6-7-22(31-21)18-4-2-1-3-5-18/h6-8,12,18-20H,1-5,9-11,13-17H2,(H,26,29)
• InChIKey: WCSJRBBZNWNCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(5-cyclohexylthiophen-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-(1-{1-[(5-cyclohexyl-2-thienyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• 摩尔折射率: 136.0797 cm^3
• 极化性: 47.766285 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.3842945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7638121
• LogD (pH = 7.4): 2.4761767
• Log P: 3.772041

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.28