1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-(1-propyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 515385
• 分子式: C12H17ClN6OS
• 平均质量: 328.82098
• 单一同位素质量: 328.08730787
• SMILES: c1(ncn(n1)CCC)NC(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C12H17ClN6OS/c1-3-6-19-7-15-11(18-19)17-12(20)14-5-4-9-16-8(2)10(13)21-9/h7H,3-6H2,1-2H3,(H2,14,17,18,20)
• InChIKey: CTQYDMCCSHVCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.995372
• LogD (pH = 7.4): 1.9953775
• Log P: 1.9953994
• 摩尔折射率: 94.1941 cm^3
• 极化性: 30.790182 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.48
• LOG S: -3.72
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6