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

• ChemBase编号: 530029
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cc(ccc1C)n1cnnc1
• InChI: InChI=1S/C18H23N7O/c1-14-6-7-16(25-12-19-20-13-25)9-17(14)22-18(26)23(2)8-4-5-15-10-21-24(3)11-15/h6-7,9-13H,4-5,8H2,1-3H3,(H,22,26)
• InChIKey: XXDBROGZRPUDMJ-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-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC传统名: 3-methyl-1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-N'-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 1.5264566
• Log P: 1.52646
• 摩尔折射率: 125.4689 cm^3
• 极化性: 38.00081 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
• Acid pKa: 13.380067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5262204

Provided by Chembridge

• Log P: 1.12
• LOG S: -2.73
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1