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

• ChemBase编号: 727303
• 分子式: C13H21N7OS
• 平均质量: 323.41714
• 单一同位素质量: 323.15282933
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C13H21N7OS/c1-7(10-17-18-11(14)22-10)15-12(21)16-9-6-8(13(2,3)4)19-20(9)5/h6-7H,1-5H3,(H2,14,18)(H2,15,16,21)
• InChIKey: LJKZOOGIPLSSNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.53
• LOG S: -2.87
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3

JChem

• 摩尔折射率: 98.8834 cm^3
• 极化性: 31.783594 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.23515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5456352
• LogD (pH = 7.4): 1.5459142
• Log P: 1.5459183