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

• ChemBase编号: 517626
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: n1c(NC(=O)NC(CCn2cncc2)c2ccccc2)snc1C
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1cncc1)Nc1snc(n1)C
• InChI: InChI=1S/C16H18N6OS/c1-12-18-16(24-21-12)20-15(23)19-14(13-5-3-2-4-6-13)7-9-22-10-8-17-11-22/h2-6,8,10-11,14H,7,9H2,1H3,(H2,18,19,20,21,23)
• InChIKey: FOEPSMYAVKLLNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.264454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7291014
• LogD (pH = 7.4): 2.3030603
• Log P: 2.3796644
• 摩尔折射率: 94.7025 cm^3
• 极化性: 34.75395 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6