N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 448563
• 分子式: C20H19F3N6O2
• 平均质量: 432.3990696
• 单一同位素质量: 432.15215854
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)Cn2ncc(c2)NC(=O)c2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N6O2/c1-13-9-16(20(21,22)23)28-17(26-13)7-8-24-18(30)12-29-11-15(10-25-29)27-19(31)14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H,24,30)(H,27,31)
• InChIKey: FQFVKMXDYMFQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: N-{1-[({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}carbamoyl)methyl]pyrazol-4-yl}benzamide
• 别名: N-{1-[2-({2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.135768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.266179
• LogD (pH = 7.4): 2.2662127
• Log P: 2.266214
• 摩尔折射率: 118.9786 cm^3
• 极化性: 39.078823 Å^3
• 极化表面积: 101.8 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -6.07
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7