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

• ChemBase编号: 764955
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(n2cnnc2)ccc1F
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C18H22FN7O/c1-4-15-12(2)24-26(13(15)3)8-7-20-18(27)23-17-9-14(5-6-16(17)19)25-10-21-22-11-25/h5-6,9-11H,4,7-8H2,1-3H3,(H2,20,23,27)
• InChIKey: NZXJBXBLVUSQRP-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-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.430007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5623343
• LogD (pH = 7.4): 1.5649318
• Log P: 1.565004
• 摩尔折射率: 125.2512 cm^3
• 极化性: 37.62208 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: -3.92
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6