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

• ChemBase编号: 644333
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(cc2)C)CC1)NC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-16-7-8-19(27-16)15-24-13-10-18(11-14-24)25-20(9-12-22-25)23-21(26)17-5-3-2-4-6-17/h2-9,12,18H,10-11,13-15H2,1H3,(H,23,26)
• InChIKey: IYLVIXRVRUBKSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78660774
• LogD (pH = 7.4): 2.4514284
• Log P: 3.8923032
• 摩尔折射率: 121.7581 cm^3
• 极化性: 41.516457 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5