N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 325325
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(nc(sc1)CCC)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-4-5-12-16-11(8-20-12)13(19)14-6-7-18-10(3)15-9(2)17-18/h8H,4-7H2,1-3H3,(H,14,19)
• InChIKey: ACSUPPAFPFVHGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.595651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4487178
• LogD (pH = 7.4): 1.4496356
• Log P: 1.4496474
• 摩尔折射率: 89.7697 cm^3
• 极化性: 29.192217 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: 0.54
• LOG S: -1.8
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6