N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 848657
• 分子式: C16H22F3N5O
• 平均质量: 357.3739896
• 单一同位素质量: 357.17764501
• SMILES: c1(nn(c(c1)C)CCNC(=O)C(n1c(ncc1)C(C)C)C)C(F)(F)F
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5O/c1-10(2)14-20-5-7-23(14)12(4)15(25)21-6-8-24-11(3)9-13(22-24)16(17,18)19/h5,7,9-10,12H,6,8H2,1-4H3,(H,21,25)
• InChIKey: FITBCZLMFSWHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.602884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6506567
• LogD (pH = 7.4): 2.468735
• Log P: 2.6013608
• 摩尔折射率: 98.5928 cm^3
• 极化性: 32.352104 Å^3
• 极化表面积: 64.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 64.74 Å^2