5-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 454887
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N4O/c1-12(14-6-3-4-7-15(14)18(19,20)21)22-17(26)16-10-13-11-24(2)8-5-9-25(13)23-16/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,22,26)
• InChIKey: CXTJNDYUUYYISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.081442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1003113
• LogD (pH = 7.4): 2.478337
• Log P: 2.6300018
• 摩尔折射率: 104.8862 cm^3
• 极化性: 34.25432 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3