N-[5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide

• ChemBase编号: 334203
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4OS/c1-15-5-7-17(8-6-15)20-12-23-25-22(20)18-4-3-11-26(13-18)14-19-9-10-21(28-19)24-16(2)27/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: LAKIIGLCFPJOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• IUPAC传统名: N-[5-({3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)thiophen-2-yl]acetamide
• 别名: N-[5-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.178129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6876147
• LogD (pH = 7.4): 2.313127
• Log P: 3.8508544
• 摩尔折射率: 116.0196 cm^3
• 极化性: 44.754105 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 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: -5.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5