N-(2,5-dimethylphenyl)-3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase编号: 408540
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nnn(c1)CCC(=O)Nc1c(ccc(c1)C)C)c1c(ccs1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCn1nnc(c1)c1sccc1C
• InChI: InChI=1S/C18H20N4OS/c1-12-4-5-13(2)15(10-12)19-17(23)6-8-22-11-16(20-21-22)18-14(3)7-9-24-18/h4-5,7,9-11H,6,8H2,1-3H3,(H,19,23)
• InChIKey: LCIQIGWOEZOONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-[4-(3-methylthiophen-2-yl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-[4-(3-methylthiophen-2-yl)-1,2,3-triazol-1-yl]propanamide
• 别名: N-(2,5-dimethylphenyl)-3-[4-(3-methyl-2-thienyl)-1H-1,2,3-triazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.286529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5200152
• LogD (pH = 7.4): 4.5200157
• Log P: 4.5200157
• 摩尔折射率: 109.1574 cm^3
• 极化性: 37.480587 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5