3-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea

• ChemBase编号: 604300
• 分子式: C17H23ClN6O2
• 平均质量: 378.85652
• 单一同位素质量: 378.15710169
• SMILES: n1(c2c(NC(=O)NCC3(N(C)C)CCOCC3)cc(cc2)Cl)ncnc1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H23ClN6O2/c1-23(2)17(5-7-26-8-6-17)10-20-16(25)22-14-9-13(18)3-4-15(14)24-12-19-11-21-24/h3-4,9,11-12H,5-8,10H2,1-2H3,(H2,20,22,25)
• InChIKey: SARRQLCHZRYFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• IUPAC传统名: 3-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-{[4-(dimethylamino)oxan-4-yl]methyl}urea
• 别名: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-N'-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.259913
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2420328
• LogD (pH = 7.4): -0.7002751
• Log P: 1.0080296
• 摩尔折射率: 103.2192 cm^3
• 极化性: 38.814747 Å^3
• 极化表面积: 84.31 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: 1.57
• LOG S: -3.3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5