3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}urea

• ChemBase编号: 514949
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: s1c(nnc1C1CC1)NC(=O)NCc1cc(n2ncnc2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)NCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C15H15N7OS/c23-14(19-15-21-20-13(24-15)11-4-5-11)17-7-10-2-1-3-12(6-10)22-9-16-8-18-22/h1-3,6,8-9,11H,4-5,7H2,(H2,17,19,21,23)
• InChIKey: SKDSLKWOGRZOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-{[3-(1,2,4-triazol-1-yl)phenyl]methyl}urea
• 别名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-N'-[3-(1H-1,2,4-triazol-1-yl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 10.330086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.586911
• LogD (pH = 7.4): 1.5865301
• Log P: 1.5870157
• 摩尔折射率: 93.2872 cm^3
• 极化性: 33.827213 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.36
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5