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

• ChemBase编号: 480932
• 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)C2N(C(=O)CCc3cn(nc3)C)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCc1cnn(c1)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N6O2/c1-17-14-18(2)30(27-17)21-10-8-20(9-11-21)26-24(32)22-6-4-5-13-29(22)23(31)12-7-19-15-25-28(3)16-19/h8-11,14-16,22H,4-7,12-13H2,1-3H3,(H,26,32)
• InChIKey: IZXOGAQBBVAHHY-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-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5137722
• LogD (pH = 7.4): 2.515172
• Log P: 2.51519
• 摩尔折射率: 136.8377 cm^3
• 极化性: 47.341045 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: 2.4
• LOG S: -6.86
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6