N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 431579
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C(F)(F)F)ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-12(26)24-6-3-7-25-16(11-24)9-15(23-25)10-22-17(27)13-4-2-5-14(8-13)18(19,20)21/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,22,27)
• InChIKey: HNFXBURRZNYTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(trifluoromethyl)benzamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.382123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1359142
• LogD (pH = 7.4): 1.1359423
• Log P: 1.1359427
• 摩尔折射率: 104.5884 cm^3
• 极化性: 34.115715 Å^3
• 极化表面积: 67.23 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: 1.44
• LOG S: -3.2
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4