1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase编号: 745894
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCCCn2ncnc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)NCCCn1cncn1
• InChI: InChI=1S/C18H23N7O/c1-14-10-15(2)25(23-14)11-16-4-6-17(7-5-16)22-18(26)20-8-3-9-24-13-19-12-21-24/h4-7,10,12-13H,3,8-9,11H2,1-2H3,(H2,20,22,26)
• InChIKey: BRAFTDHGXZUXMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1843596
• LogD (pH = 7.4): 1.1873342
• Log P: 1.1873724
• 摩尔折射率: 124.7835 cm^3
• 极化性: 37.246437 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7