3-(1-methylpiperidin-2-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 854560
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(c(cn[nH]1)CNC(=O)CCC1N(C)CCCC1)c1sccc1
• Canonical SMILES: O=C(NCc1cn[nH]c1c1cccs1)CCC1CCCCN1C
• InChI: InChI=1S/C17H24N4OS/c1-21-9-3-2-5-14(21)7-8-16(22)18-11-13-12-19-20-17(13)15-6-4-10-23-15/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: RBMXDDSZQDHDQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4931682
• LogD (pH = 7.4): -0.2160289
• Log P: 1.2272388
• 摩尔折射率: 94.2618 cm^3
• 极化性: 37.157444 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: 2.63
• LOG S: -3.87
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6