N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 462522
• 分子式: C26H30N4O2S
• 平均质量: 462.607
• 单一同位素质量: 462.20894722
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)Cc1ccccc1
• InChI: InChI=1S/C26H30N4O2S/c1-29(25(31)20-12-15-33-17-20)23(16-18-6-3-2-4-7-18)19-10-13-30(14-11-19)26(32)24-21-8-5-9-22(21)27-28-24/h2-4,6-7,12,15,17,19,23H,5,8-11,13-14,16H2,1H3,(H,27,28)
• InChIKey: YCUAFBOHQMQCTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-phenylethyl]-N-methylthiophene-3-carboxamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.948037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1548667
• LogD (pH = 7.4): 4.1548705
• Log P: 4.154871
• 摩尔折射率: 132.5123 cm^3
• 极化性: 49.314625 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6