3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase编号: 794337
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H23N7O/c1-4-17-13(2)23-24(14(17)3)10-9-20-18(26)22-15-5-7-16(8-6-15)25-12-19-11-21-25/h5-8,11-12H,4,9-10H2,1-3H3,(H2,20,22,26)
• InChIKey: OFIAZPZDXOKIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.668038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0162568
• LogD (pH = 7.4): 2.0188549
• Log P: 2.018888
• 摩尔折射率: 114.406 cm^3
• 极化性: 37.91153 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6