3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1-ethyl-5-oxopyrrolidin-3-yl)urea

• ChemBase编号: 680572
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NC1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C13H21N5O2S/c1-5-18-7-8(6-9(18)19)14-11(20)15-12-17-16-10(21-12)13(2,3)4/h8H,5-7H2,1-4H3,(H2,14,15,17,20)
• InChIKey: ZIROJMGTDLTPBL-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-(1-ethyl-5-oxopyrrolidin-3-yl)urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1-ethyl-5-oxopyrrolidin-3-yl)urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(1-ethyl-5-oxopyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.327717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0834327
• LogD (pH = 7.4): 1.0829525
• Log P: 1.0834396
• 摩尔折射率: 82.2914 cm^3
• 极化性: 30.359732 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.49
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4