3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 678393
• 分子式: C15H22F3N7O
• 平均质量: 373.3766896
• 单一同位素质量: 373.18379302
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1nnn(c1)CCC)C)C(F)(F)F
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H22F3N7O/c1-4-5-24-9-13(21-23-24)20-14(26)19-7-10(2)8-25-12(15(16,17)18)6-11(3)22-25/h6,9-10H,4-5,7-8H2,1-3H3,(H2,19,20,26)
• InChIKey: DJVKWISOGSWPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-1-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.925028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3195884
• LogD (pH = 7.4): 2.3198152
• Log P: 2.3199427
• 摩尔折射率: 114.0578 cm^3
• 极化性: 32.714108 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.48
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8