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

• ChemBase编号: 434200
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H30N6O2/c1-5-29-22(15-17(3)26-29)24(32)28-12-10-19(11-13-28)23(31)25-20-6-8-21(9-7-20)30-18(4)14-16(2)27-30/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,25,31)
• InChIKey: AIUJNTGVGQMERO-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-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-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): 2.030013
• LogD (pH = 7.4): 2.0314221
• Log P: 2.03144
• 摩尔折射率: 137.8129 cm^3
• 极化性: 47.05473 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -7.29
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4