3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

• ChemBase编号: 767800
• 分子式: C15H19F3N6O
• 平均质量: 356.3461696
• 单一同位素质量: 356.15724392
• SMILES: n1(ncc(c1)NC(=O)NCCCn1c(C2CC2)ccn1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1cnn(c1)CC(F)(F)F)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C15H19F3N6O/c16-15(17,18)10-23-9-12(8-21-23)22-14(25)19-5-1-7-24-13(4-6-20-24)11-2-3-11/h4,6,8-9,11H,1-3,5,7,10H2,(H2,19,22,25)
• InChIKey: BFEQWRFQVWWFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea
• IUPAC传统名: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.410908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3966097
• LogD (pH = 7.4): 1.3968703
• Log P: 1.3969144
• 摩尔折射率: 109.0488 cm^3
• 极化性: 31.010874 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 8