1-(1H-1,3-benzodiazol-5-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea

• ChemBase编号: 470079
• 分子式: C17H19F3N6O
• 平均质量: 380.3675696
• 单一同位素质量: 380.15724392
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1cc2nc[nH]c2cc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Nc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C17H19F3N6O/c1-10(8-26-15(17(18,19)20)5-11(2)25-26)7-21-16(27)24-12-3-4-13-14(6-12)23-9-22-13/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)(H2,21,24,27)
• InChIKey: VORZEMMYSDGMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazol-5-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea
• IUPAC传统名: 1-(1H-1,3-benzodiazol-5-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)urea
• 别名: N-1H-benzimidazol-5-yl-N'-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}urea

理论计算性质

JChem

• 摩尔折射率: 106.1218 cm^3
• 极化性: 35.428608 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.17988
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7296246
• LogD (pH = 7.4): 2.0772536
• Log P: 2.085429

Provided by Chembridge

• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -4.13