N-methyl-4-{[(3-methylthiophen-2-yl)methyl]amino}-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase编号: 763830
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: C(=O)(c1ccc(NCc2c(ccs2)C)cc1)N(CCCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)NCc1sccc1C)CCCn1cccn1
• InChI: InChI=1S/C20H24N4OS/c1-16-9-14-26-19(16)15-21-18-7-5-17(6-8-18)20(25)23(2)11-4-13-24-12-3-10-22-24/h3,5-10,12,14,21H,4,11,13,15H2,1-2H3
• InChIKey: CYYPMPAPUMMAAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.834806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1837618
• LogD (pH = 7.4): 3.1843257
• Log P: 3.1843328
• 摩尔折射率: 119.5251 cm^3
• 极化性: 39.910225 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8