1-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methyl-1-propyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 507916
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c1(n(nc(c1)C)CCC)NC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCCn1nc(cc1NC(=O)NCc1nnc(s1)CC)C
• InChI: InChI=1S/C13H20N6OS/c1-4-6-19-10(7-9(3)18-19)15-13(20)14-8-12-17-16-11(5-2)21-12/h7H,4-6,8H2,1-3H3,(H2,14,15,20)
• InChIKey: SSTIUTHWICMYLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.299353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0246804
• LogD (pH = 7.4): 1.0252172
• Log P: 1.0252246
• 摩尔折射率: 94.8536 cm^3
• 极化性: 30.552149 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: 1.74
• LOG S: -2.94
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6