N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 313701
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)CNC(=O)c1cccs1)C
• InChI: InChI=1S/C23H28N4OS/c1-16-7-8-17(2)20(11-16)22-19(13-25-26-22)15-27-9-3-5-18(14-27)12-24-23(28)21-6-4-10-29-21/h4,6-8,10-11,13,18H,3,5,9,12,14-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: PRMIRESXIUKQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.989602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5479614
• LogD (pH = 7.4): 3.2513719
• Log P: 4.577983
• 摩尔折射率: 120.2399 cm^3
• 极化性: 46.39814 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.76
• LOG S: -5.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6