1-[1-(1H-imidazol-1-yl)butan-2-yl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 515434
• 分子式: C11H16N6OS
• 平均质量: 280.34934
• 单一同位素质量: 280.11063016
• SMILES: n1c(NC(=O)NC(Cn2cncc2)CC)snc1C
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H16N6OS/c1-3-9(6-17-5-4-12-7-17)14-10(18)15-11-13-8(2)16-19-11/h4-5,7,9H,3,6H2,1-2H3,(H2,13,14,15,16,18)
• InChIKey: ULFZAKUZAGVMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77514637
• LogD (pH = 7.4): 1.3488942
• Log P: 1.4237612
• 摩尔折射率: 74.4971 cm^3
• 极化性: 27.069246 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.16
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5