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

• ChemBase编号: 376061
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1c(n(nc1C)CCCNC(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H21N5OS/c1-10-13(21-9-16-10)5-6-14(20)15-7-4-8-19-12(3)17-11(2)18-19/h9H,4-8H2,1-3H3,(H,15,20)
• InChIKey: GTDKRFUBYBXKTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69823414
• LogD (pH = 7.4): 0.699549
• Log P: 0.6995658
• 摩尔折射率: 94.5205 cm^3
• 极化性: 31.21371 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7