1-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 686534
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(sc(nn1)CCc1ccccc1)NC(=O)NCC(c1cnccc1)O
• Canonical SMILES: O=C(Nc1nnc(s1)CCc1ccccc1)NCC(c1cccnc1)O
• InChI: InChI=1S/C18H19N5O2S/c24-15(14-7-4-10-19-11-14)12-20-17(25)21-18-23-22-16(26-18)9-8-13-5-2-1-3-6-13/h1-7,10-11,15,24H,8-9,12H2,(H2,20,21,23,25)
• InChIKey: YGOOFIFOYOXHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-(2-hydroxy-2-pyridin-3-ylethyl)-N'-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.339755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7823981
• LogD (pH = 7.4): 1.837578
• Log P: 1.8388218
• 摩尔折射率: 101.4807 cm^3
• 极化性: 37.578056 Å^3
• 极化表面积: 100.03 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: 5
• 质子供体: 3
• Log P: 1.58
• LOG S: -1.95
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7