1-cyclobutanecarbonyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-4-carboxamide

• ChemBase编号: 689684
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12c([nH]nc2)CCC(NC(=O)C2CCN(C(=O)C3CCC3)CC2)C1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H26N4O2/c23-17(20-15-4-5-16-14(10-15)11-19-21-16)12-6-8-22(9-7-12)18(24)13-2-1-3-13/h11-13,15H,1-10H2,(H,19,21)(H,20,23)
• InChIKey: CNCBXMZJIFEQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.316297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7567937
• LogD (pH = 7.4): 0.75690705
• Log P: 0.756909
• 摩尔折射率: 92.0276 cm^3
• 极化性: 35.007904 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.67
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3