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

• ChemBase编号: 737556
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)c3sc(cc3)C)CCCC2)cc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H26N4O2S/c1-15-14-16(2)27(25-15)19-10-8-18(9-11-19)24-22(28)20-6-4-5-13-26(20)23(29)21-12-7-17(3)30-21/h7-12,14,20H,4-6,13H2,1-3H3,(H,24,28)
• InChIKey: QQJONMQYXRAMSG-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-(5-methylthiophene-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(5-methylthiophene-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(5-methyl-2-thienyl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.2667055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2200236
• LogD (pH = 7.4): 4.2213216
• Log P: 4.2213383
• 摩尔折射率: 121.2281 cm^3
• 极化性: 45.303833 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -7.1
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4