3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]propanamide

• ChemBase编号: 720195
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: n1nc(cn1CCNC(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCn1nnc(c1)C
• InChI: InChI=1S/C12H17N5OS/c1-9-7-17(16-15-9)6-5-13-12(18)4-3-11-10(2)14-8-19-11/h7-8H,3-6H2,1-2H3,(H,13,18)
• InChIKey: JKTAAYTXSNCTOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.374635
• LogD (pH = 7.4): 0.37496957
• Log P: 0.37497386
• 摩尔折射率: 84.3644 cm^3
• 极化性: 27.637777 Å^3
• 极化表面积: 72.7 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: -0.08
• LOG S: -2.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6