N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 504762
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(CNC(=O)c2ccc(n3cnnc3)cc2)N(C)C)c(ccs1)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C18H21N5OS/c1-13-8-9-25-17(13)16(22(2)3)10-19-18(24)14-4-6-15(7-5-14)23-11-20-21-12-23/h4-9,11-12,16H,10H2,1-3H3,(H,19,24)
• InChIKey: VYSHYYKARGMCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.415897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61616707
• LogD (pH = 7.4): 1.1568755
• Log P: 2.0794625
• 摩尔折射率: 112.4307 cm^3
• 极化性: 38.259396 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.24
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6