N-{1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 544778
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)C4COCC4)ccn3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C22H28N4O3S/c27-21(15-8-12-29-13-15)24-20-5-9-23-26(20)16-6-10-25(11-7-16)22(28)18-14-30-19-4-2-1-3-17(18)19/h5,9,14-16H,1-4,6-8,10-13H2,(H,24,27)
• InChIKey: GLGBKHBTNQSBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-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): 2.3333883
• LogD (pH = 7.4): 2.333461
• Log P: 2.3334622
• 摩尔折射率: 127.9923 cm^3
• 极化性: 43.61298 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: 1.46
• LOG S: -6.15
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4