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

• ChemBase编号: 655442
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NCCc2n(cnn2)CC)cc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C18H23N7O/c1-4-24-12-20-22-17(24)9-10-19-18(26)21-15-5-7-16(8-6-15)25-14(3)11-13(2)23-25/h5-8,11-12H,4,9-10H2,1-3H3,(H2,19,21,26)
• InChIKey: SDMSANYIXMYYSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.793242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0525751
• LogD (pH = 7.4): 1.0540327
• Log P: 1.0540514
• 摩尔折射率: 104.0526 cm^3
• 极化性: 37.91907 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: 1.94
• LOG S: -3.43
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6