3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 521947
• 分子式: C16H16FN7OS
• 平均质量: 373.4079432
• 单一同位素质量: 373.11210739
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCc2nc3c(s2)CCC3)c(cc1)F
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnn1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C16H16FN7OS/c17-11-5-4-10(24-9-19-22-23-24)8-13(11)21-16(25)18-7-6-15-20-12-2-1-3-14(12)26-15/h4-5,8-9H,1-3,6-7H2,(H2,18,21,25)
• InChIKey: OPATXHXEGDJAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-fluoro-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-fluoro-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-N'-[2-fluoro-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.408306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9879025
• LogD (pH = 7.4): 1.9886485
• Log P: 1.988699
• 摩尔折射率: 97.8886 cm^3
• 极化性: 35.31348 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: 2.26
• LOG S: -3.85
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5