1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}urea

• ChemBase编号: 527094
• 分子式: C17H21N7O2S
• 平均质量: 387.45934
• 单一同位素质量: 387.14774395
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCc2nc(cs2)C(C)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCCc2scc(n2)C(C)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H21N7O2S/c1-11(2)15-9-27-16(21-15)4-5-18-17(25)20-12-6-13(8-14(7-12)26-3)24-10-19-22-23-24/h6-11H,4-5H2,1-3H3,(H2,18,20,25)
• InChIKey: QIFFVRJHSKUDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]ethyl}urea
• IUPAC传统名: 3-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-1-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(4-isopropyl-1,3-thiazol-2-yl)ethyl]-N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.956858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.04897
• LogD (pH = 7.4): 2.0491734
• Log P: 2.0491772
• 摩尔折射率: 105.5328 cm^3
• 极化性: 38.905712 Å^3
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.36
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 7