N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide

• ChemBase编号: 686730
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C14H21N5OS2/c1-10-5-7-21-12(10)13(20)15-9-11-16-17-14(19(11)4)22-8-6-18(2)3/h5,7H,6,8-9H2,1-4H3,(H,15,20)
• InChIKey: FPEDUUULVSWENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.621009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3301859
• LogD (pH = 7.4): 0.43128234
• Log P: 1.4876851
• 摩尔折射率: 94.426 cm^3
• 极化性: 34.72102 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6