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

• ChemBase编号: 775319
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C19H25N7O/c1-13-21-17(25-24-13)14-5-7-15(8-6-14)22-18(27)23-16(19(2,3)4)11-26-10-9-20-12-26/h5-10,12,16H,11H2,1-4H3,(H,21,24,25)(H2,22,23,27)
• InChIKey: BAQSTNMFQWHZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.578476
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2257596
• LogD (pH = 7.4): 1.686328
• Log P: 1.758998
• 摩尔折射率: 116.9607 cm^3
• 极化性: 39.924152 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 1.4
• LOG S: -3.08
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6