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

• ChemBase编号: 748110
• 分子式: C19H24FN7O
• 平均质量: 385.4385632
• 单一同位素质量: 385.20263664
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)NCCn1nc(nc1C)C
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)NCCn1nc(nc1C)C)C
• InChI: InChI=1S/C19H24FN7O/c1-5-16-17(14-6-8-15(20)9-7-14)18(26(4)25-16)23-19(28)21-10-11-27-13(3)22-12(2)24-27/h6-9H,5,10-11H2,1-4H3,(H2,21,23,28)
• InChIKey: QCYIABWXEHEHSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.187213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4532592
• LogD (pH = 7.4): 2.4544048
• Log P: 2.4544203
• 摩尔折射率: 128.4537 cm^3
• 极化性: 40.028076 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: 2.35
• LOG S: -4.02
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6