3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 491052
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C19H25N7O/c1-14(11-25-13-20-12-21-25)22-18(27)23-17-10-16(19(2,3)4)24-26(17)15-8-6-5-7-9-15/h5-10,12-14H,11H2,1-4H3,(H2,22,23,27)
• InChIKey: KDLHWKMSILPYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-phenylpyrazol-3-yl)-1-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N'-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.981754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1663895
• LogD (pH = 7.4): 3.1667337
• Log P: 3.1667392
• 摩尔折射率: 116.9886 cm^3
• 极化性: 39.910847 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 2.95
• LOG S: -4.4
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6