3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]urea

• ChemBase编号: 343025
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)Nc1cn(nc1C)CC
• InChI: InChI=1S/C16H20N6O2/c1-4-22-9-14(10(2)21-22)20-16(23)17-8-15-18-12-6-5-11(24-3)7-13(12)19-15/h5-7,9H,4,8H2,1-3H3,(H,18,19)(H2,17,20,23)
• InChIKey: NYTYMABJWXUXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]urea
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-1-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]urea
• 别名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N'-[(6-methoxy-1H-benzimidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.0413265
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7276276
• LogD (pH = 7.4): 0.93967146
• Log P: 0.9433514
• 摩尔折射率: 102.0512 cm^3
• 极化性: 34.945923 Å^3
• 极化表面积: 96.86 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: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.55
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 5