N-[2-(dimethylamino)ethyl]-3-(5-methyl-1H-pyrazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 705037
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1(nccc1C)CCC(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCn1nccc1C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H26N4OS/c1-14-7-9-18-21(14)10-8-17(22)20(12-11-19(3)4)13-16-6-5-15(2)23-16/h5-7,9H,8,10-13H2,1-4H3
• InChIKey: PITSEDIETCLXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(5-methyl-1H-pyrazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(5-methylpyrazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(5-methyl-1H-pyrazol-1-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5966925
• LogD (pH = 7.4): 1.1590817
• Log P: 2.2579327
• 摩尔折射率: 107.0886 cm^3
• 极化性: 36.373623 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.17
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8