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

• ChemBase编号: 626668
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1F)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1F)n1cnnc1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22FN7O/c1-12-15(13(2)24-23-12)5-4-8-25(3)18(27)22-17-9-14(6-7-16(17)19)26-10-20-21-11-26/h6-7,9-11H,4-5,8H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: FZBXZLFSNFGMJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.348142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3594148
• LogD (pH = 7.4): 1.3629043
• Log P: 1.362996
• 摩尔折射率: 115.1693 cm^3
• 极化性: 37.696526 Å^3
• 极化表面积: 91.73 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: 1.7
• LOG S: -3.36
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6