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

• ChemBase编号: 355269
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)N(CCCc2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)Nc1ccc(cc1)c1nncn1C)C
• InChI: InChI=1S/C18H23N7O/c1-23(10-4-5-14-11-20-25(3)12-14)18(26)21-16-8-6-15(7-9-16)17-22-19-13-24(17)2/h6-9,11-13H,4-5,10H2,1-3H3,(H,21,26)
• InChIKey: XQXYJKRCQUIWLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.987088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3794105
• LogD (pH = 7.4): 1.3798438
• Log P: 1.3798505
• 摩尔折射率: 125.4324 cm^3
• 极化性: 37.996254 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 1.35
• LOG S: -2.93
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6