1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase编号: 752405
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c([nH]c2c1cc(NC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C)cc2)C(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C20H28N6O/c1-12(2)18-22-15-8-7-13(9-16(15)23-18)21-19(27)26(6)11-14-10-17(25-24-14)20(3,4)5/h7-10,12H,11H2,1-6H3,(H,21,27)(H,22,23)(H,24,25)
• InChIKey: VQLGYCJDPRLDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC传统名: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-1-methylurea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-(2-isopropyl-1H-benzimidazol-5-yl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.306783
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2720172
• LogD (pH = 7.4): 3.8400767
• Log P: 3.8571727
• 摩尔折射率: 108.4151 cm^3
• 极化性: 41.629868 Å^3
• 极化表面积: 89.7 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: 3
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5