3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[1-(6-methylpyridin-3-yl)ethyl]urea

• ChemBase编号: 727742
• 分子式: C18H18ClN5OS
• 平均质量: 387.88642
• 单一同位素质量: 387.0920589
• SMILES: c1(sc(nn1)Cc1ccc(Cl)cc1)NC(=O)NC(c1cnc(cc1)C)C
• Canonical SMILES: O=C(NC(c1ccc(nc1)C)C)Nc1nnc(s1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN5OS/c1-11-3-6-14(10-20-11)12(2)21-17(25)22-18-24-23-16(26-18)9-13-4-7-15(19)8-5-13/h3-8,10,12H,9H2,1-2H3,(H2,21,22,24,25)
• InChIKey: SZLNKSSECOIZDQ-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-[1-(6-methylpyridin-3-yl)ethyl]urea
• IUPAC传统名: 3-{5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-[1-(6-methylpyridin-3-yl)ethyl]urea
• 别名: N-[5-(4-chlorobenzyl)-1,3,4-thiadiazol-2-yl]-N'-[1-(6-methylpyridin-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.315145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8981516
• LogD (pH = 7.4): 3.171028
• Log P: 3.1765778
• 摩尔折射率: 104.7323 cm^3
• 极化性: 38.83113 Å^3
• 极化表面积: 79.8 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: 3.55
• LOG S: -3.76
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5