N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide

• ChemBase编号: 746158
• 分子式: C22H27N7O2
• 平均质量: 421.49548
• 单一同位素质量: 421.22262314
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCn3ncnc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCn1cncn1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N7O2/c1-16-13-17(2)29(26-16)19-8-6-18(7-9-19)25-22(31)20-5-3-4-11-28(20)21(30)10-12-27-15-23-14-24-27/h6-9,13-15,20H,3-5,10-12H2,1-2H3,(H,25,31)
• InChIKey: OVQJJYHENRNTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.459792
• LogD (pH = 7.4): 1.4613297
• Log P: 1.4613494
• 摩尔折射率: 130.8872 cm^3
• 极化性: 44.71113 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.66
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6