3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-methylurea

• ChemBase编号: 781847
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H27N7O/c1-6-17-22-18(26-25-17)13-8-7-9-14(10-13)21-19(28)27(5)12-15-11-16(24-23-15)20(2,3)4/h7-11H,6,12H2,1-5H3,(H,21,28)(H,23,24)(H,22,25,26)
• InChIKey: MTVMNHJVBSUSPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9721036
• LogD (pH = 7.4): 2.9733708
• Log P: 2.9737768
• 摩尔折射率: 123.2027 cm^3
• 极化性: 41.676235 Å^3
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.397725

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.52
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 6