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

• ChemBase编号: 862623
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C(=O)(N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1)c1c(cco1)C
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)NC(=O)C1CCCCN1C(=O)c1occc1C)C
• InChI: InChI=1S/C23H26N4O3/c1-15-11-13-30-21(15)23(29)26-12-5-4-6-20(26)22(28)24-18-7-9-19(10-8-18)27-17(3)14-16(2)25-27/h7-11,13-14,20H,4-6,12H2,1-3H3,(H,24,28)
• InChIKey: SYLWNQTURYPWES-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-methylfuran-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methylfuran-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-2-furoyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2349494
• LogD (pH = 7.4): 3.2362473
• Log P: 3.236264
• 摩尔折射率: 116.714 cm^3
• 极化性: 43.51235 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.42
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4