3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 696346
• 分子式: C17H16ClN5OS
• 平均质量: 373.85984
• 单一同位素质量: 373.07640884
• SMILES: c1(sc(nn1)Cc1ccc(Cl)cc1)NC(=O)NCCc1ncccc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccc(cc1)Cl)NCCc1ccccn1
• InChI: InChI=1S/C17H16ClN5OS/c18-13-6-4-12(5-7-13)11-15-22-23-17(25-15)21-16(24)20-10-8-14-3-1-2-9-19-14/h1-7,9H,8,10-11H2,(H2,20,21,23,24)
• InChIKey: PLZZXXUMEPFKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[2-(pyridin-2-yl)ethyl]urea
• 别名: N-[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]-N'-(2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• LogD (pH = 7.4): 2.9460478
• Log P: 2.9471173
• 摩尔折射率: 99.8992 cm^3
• 极化性: 37.075096 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.329675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9031155

Provided by Chembridge

• Log P: 3.07
• LOG S: -3.25
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2