1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one

• ChemBase编号: 504257
• 分子式: C24H24F3N5O3
• 平均质量: 487.4742696
• 单一同位素质量: 487.18312431
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(=O)N(Cc2cn(nc2)C)CC(C1)OCc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N5O3/c1-30-11-18(10-29-30)12-31-13-21(35-16-17-3-2-8-28-9-17)14-32(15-22(31)33)23(34)19-4-6-20(7-5-19)24(25,26)27/h2-11,21H,12-16H2,1H3
• InChIKey: RGKFWPWESVONQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.387562
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7076521
• LogD (pH = 7.4): 1.7670537
• Log P: 1.7678801
• 摩尔折射率: 133.3201 cm^3
• 极化性: 45.225143 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.83
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6