3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase编号: 670376
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: s1c(nnc1c1ccc(cc1)C)NC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1nnc(s1)c1ccc(cc1)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-2-4-11(5-3-10)14-19-20-16(23-14)18-15(22)17-12-6-8-13(21)9-7-12/h2-5,12-13,21H,6-9H2,1H3,(H2,17,18,20,22)/t12-,13-
• InChIKey: NKGCCGVTOVRGHS-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC传统名: 3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• 别名: N-(trans-4-hydroxycyclohexyl)-N'-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.316677
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5111198
• LogD (pH = 7.4): 2.5106268
• Log P: 2.5111265
• 摩尔折射率: 102.1254 cm^3
• 极化性: 34.43417 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.53
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3