N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 723882
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(n(ncc1)C1CCN(C2Cc3c(C2)cccc3)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O/c30-25(16-19-6-2-1-3-7-19)27-24-10-13-26-29(24)22-11-14-28(15-12-22)23-17-20-8-4-5-9-21(20)18-23/h1-10,13,22-23H,11-12,14-18H2,(H,27,30)
• InChIKey: JAWANJHDDARNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.41
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38568
• LogD (pH = 7.4): 1.8306476
• Log P: 3.702043
• 摩尔折射率: 131.5981 cm^3
• 极化性: 45.782833 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5