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

• ChemBase编号: 747357
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2sc(cc2)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C19H24N4O3S/c1-13-2-3-16(27-13)19(25)22-9-5-15(6-10-22)23-17(4-8-20-23)21-18(24)14-7-11-26-12-14/h2-4,8,14-15H,5-7,9-12H2,1H3,(H,21,24)
• InChIKey: TZDICUJZOBSHNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.526995
• LogD (pH = 7.4): 1.5270675
• Log P: 1.527069
• 摩尔折射率: 115.4124 cm^3
• 极化性: 38.92071 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -5.39
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4