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

• ChemBase编号: 373032
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(nc(c(c1C)NC(=O)NC(c1ccc(n2ncnc2)cc1)C)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)NC(c1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C19H25N7O/c1-12(2)26-15(5)18(14(4)24-26)23-19(27)22-13(3)16-6-8-17(9-7-16)25-11-20-10-21-25/h6-13H,1-5H3,(H2,22,23,27)
• InChIKey: GBRZFUYRDUOAEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.377796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.172866
• LogD (pH = 7.4): 2.1735554
• Log P: 2.1736083
• 摩尔折射率: 118.8736 cm^3
• 极化性: 39.748234 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: 2.53
• LOG S: -4.04
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5