1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 585431
• 分子式: C15H19ClN6O2S
• 平均质量: 382.86836
• 单一同位素质量: 382.09787256
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H19ClN6O2S/c16-12-2-1-11(22-4-6-24-7-5-22)9-13(12)20-14(23)17-3-8-25-15-18-10-19-21-15/h1-2,9-10H,3-8H2,(H2,17,20,23)(H,18,19,21)
• InChIKey: KOGNKUMQFOPKRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.4075003
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0616171
• LogD (pH = 7.4): 1.7798542
• Log P: 2.0668418
• 摩尔折射率: 102.1882 cm^3
• 极化性: 37.215458 Å^3
• 极化表面积: 95.17 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: 3
• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 6