2-methyl-N-{1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 703588
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ccs2)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H24N4O2S/c1-15-5-3-4-6-18(15)21(27)24-19-7-11-23-26(19)17-8-12-25(13-9-17)22(28)20-16(2)10-14-29-20/h3-7,10-11,14,17H,8-9,12-13H2,1-2H3,(H,24,27)
• InChIKey: IPNXFQUHZNLBEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6298103
• LogD (pH = 7.4): 3.6298797
• Log P: 3.6298807
• 摩尔折射率: 127.1133 cm^3
• 极化性: 42.858418 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: 2.08
• LOG S: -6.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4