N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 597129
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3sc(cc3)C(=O)C)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O3S/c1-18-16-23(30(4)28-18)26(33)29(3)22(17-20-8-6-5-7-9-20)21-12-14-31(15-13-21)27(34)25-11-10-24(35-25)19(2)32/h5-11,16,21-22H,12-15,17H2,1-4H3
• InChIKey: VDEFBHVQCHYNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[(5-acetyl-2-thienyl)carbonyl]-4-piperidinyl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686913
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9946945
• LogD (pH = 7.4): 2.9948134
• Log P: 2.9948149
• 摩尔折射率: 149.6276 cm^3
• 极化性: 51.964947 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -5.65
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 7