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

• ChemBase编号: 434968
• 分子式: C12H20N4OS
• 平均质量: 268.3784
• 单一同位素质量: 268.13578228
• SMILES: n1c(NC(=O)NCC2C(C2)(CC)CC)snc1C
• Canonical SMILES: CCC1(CC)CC1CNC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C12H20N4OS/c1-4-12(5-2)6-9(12)7-13-10(17)15-11-14-8(3)16-18-11/h9H,4-7H2,1-3H3,(H2,13,14,15,16,17)
• InChIKey: IJIRVNHPVQUGGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.279197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.938572
• LogD (pH = 7.4): 2.9380314
• Log P: 2.9385848
• 摩尔折射率: 73.7815 cm^3
• 极化性: 27.246313 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.06
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5