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

• ChemBase编号: 521015
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1nnc(s1)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H22N6OS/c1-3-15(11-24-9-8-19-12-24)20-17(25)21-18-23-22-16(26-18)10-14-6-4-13(2)5-7-14/h4-9,12,15H,3,10-11H2,1-2H3,(H2,20,21,23,25)
• InChIKey: CBZFRSKLZRXNNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.320734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.345762
• LogD (pH = 7.4): 2.8096428
• Log P: 2.877233
• 摩尔折射率: 104.386 cm^3
• 极化性: 38.34663 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7