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

• ChemBase编号: 576716
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N7O/c1-14(11-25-13-20-12-22-25)23-18(27)24-17-16(15-8-6-5-7-9-15)10-21-26(17)19(2,3)4/h5-10,12-14H,11H2,1-4H3,(H2,23,24,27)
• InChIKey: XGMMJZMUIVHQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 3-(2-tert-butyl-4-phenylpyrazol-3-yl)-1-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-(1-tert-butyl-4-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: 13.092074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2787955
• LogD (pH = 7.4): 2.2790549
• Log P: 2.2790592
• 摩尔折射率: 128.1782 cm^3
• 极化性: 40.590664 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: 2.49
• LOG S: -4.01
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6