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

• ChemBase编号: 678002
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(N1CCC(C(=O)NC2Cc3c([nH]nc3)CC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H24N4O2/c22-16(19-14-3-4-15-13(9-14)10-18-20-15)11-5-7-21(8-6-11)17(23)12-1-2-12/h10-12,14H,1-9H2,(H,18,20)(H,19,22)
• InChIKey: LNQQAWKRKAISRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.315874
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31222522
• LogD (pH = 7.4): 0.31233838
• Log P: 0.31234035
• 摩尔折射率: 87.4266 cm^3
• 极化性: 33.17234 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: 0.67
• LOG S: -2.08
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3