3-[(1-ethylcyclobutyl)methyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 536014
• 分子式: C11H18N4OS
• 平均质量: 254.35182
• 单一同位素质量: 254.12013222
• SMILES: n1c(NC(=O)NCC2(CCC2)CC)snc1C
• Canonical SMILES: CCC1(CCC1)CNC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H18N4OS/c1-3-11(5-4-6-11)7-12-9(16)14-10-13-8(2)15-17-10/h3-7H2,1-2H3,(H2,12,13,14,15,16)
• InChIKey: ZBNZIGJHLULABQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.278735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.703611
• LogD (pH = 7.4): 2.7030697
• Log P: 2.7036238
• 摩尔折射率: 69.1559 cm^3
• 极化性: 25.41682 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.54
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4