3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1H-indol-4-ylmethyl)urea

• ChemBase编号: 706878
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C(C)(C)C)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H19N5OS/c1-16(2,3)13-20-21-15(23-13)19-14(22)18-9-10-5-4-6-12-11(10)7-8-17-12/h4-8,17H,9H2,1-3H3,(H2,18,19,21,22)
• InChIKey: HQWMNZMFLBTULS-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-(1H-indol-4-ylmethyl)urea
• IUPAC传统名: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-(1H-indol-4-ylmethyl)urea
• 别名: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(1H-indol-4-ylmethyl)urea

理论计算性质

JChem

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.32845
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3062122
• LogD (pH = 7.4): 3.3057327
• Log P: 3.306219
• 摩尔折射率: 93.1411 cm^3
• 极化性: 35.345287 Å^3

Provided by Chembridge

• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 3.27
• LOG S: -4.39