3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 672409
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H25N5OS/c1-18(2,3)15-21-22-17(25-15)20-16(24)19-12-13-7-6-8-14(11-13)23-9-4-5-10-23/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,19,20,22,24)
• InChIKey: SSGNDDJMLUPNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(3-pyrrolidin-1-ylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 10.328489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6279306
• LogD (pH = 7.4): 3.7195027
• Log P: 3.7212985
• 摩尔折射率: 104.0242 cm^3
• 极化性: 37.939327 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -5.31
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5