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

• ChemBase编号: 324808
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(sc(nn1)Cc1ccc(cc1)C)NC(=O)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccc(cc1)C)NCCc1cccnc1
• InChI: InChI=1S/C18H19N5OS/c1-13-4-6-14(7-5-13)11-16-22-23-18(25-16)21-17(24)20-10-8-15-3-2-9-19-12-15/h2-7,9,12H,8,10-11H2,1H3,(H2,20,21,23,24)
• InChIKey: HBUASCNZCGRYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.329821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7357733
• LogD (pH = 7.4): 2.8248804
• Log P: 2.8266706
• 摩尔折射率: 100.7134 cm^3
• 极化性: 36.934647 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.92
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6