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

• ChemBase编号: 344495
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CCc3cn(nc3)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCc1cnn(c1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N6O2/c1-17-14-18(2)30(27-17)22-7-5-21(6-8-22)26-24(32)20-10-12-29(13-11-20)23(31)9-4-19-15-25-28(3)16-19/h5-8,14-16,20H,4,9-13H2,1-3H3,(H,26,32)
• InChIKey: ZAMMJRQMTMXOSD-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-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.046577
• LogD (pH = 7.4): 2.047977
• Log P: 2.0479949
• 摩尔折射率: 137.2477 cm^3
• 极化性: 47.341156 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -6.55
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6