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

• ChemBase编号: 408641
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c(n[nH]c1CCNC(=O)CCc1c(ncs1)C)c1cnccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N6OS/c1-11-13(24-10-19-11)4-5-15(23)18-8-6-14-20-16(22-21-14)12-3-2-7-17-9-12/h2-3,7,9-10H,4-6,8H2,1H3,(H,18,23)(H,20,21,22)
• InChIKey: FATPBHYQQSZCKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9853573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2722032
• LogD (pH = 7.4): 1.1835347
• Log P: 1.2807723
• 摩尔折射率: 103.1782 cm^3
• 极化性: 35.201027 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.48
• LOG S: -2.1
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7