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

• ChemBase编号: 864134
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1ccc(c2n(cnn2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nncn1C)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H23N7O/c1-12-9-13(2)25(23-12)14(3)10-19-18(26)21-16-7-5-15(6-8-16)17-22-20-11-24(17)4/h5-9,11,14H,10H2,1-4H3,(H2,19,21,26)
• InChIKey: HTKXYELUFPXHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.244574
• LogD (pH = 7.4): 1.2476585
• Log P: 1.2476988
• 摩尔折射率: 124.8161 cm^3
• 极化性: 37.919712 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5