1-[2-({[6-(trifluoromethyl)pyridin-2-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 395945
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c12n(nc(c1)CNc1nc(C(F)(F)F)ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c1-11(25)23-6-3-7-24-13(10-23)8-12(22-24)9-20-15-5-2-4-14(21-15)16(17,18)19/h2,4-5,8H,3,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: UJLLGEIHUXFPBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.39014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2958976
• LogD (pH = 7.4): 1.2970256
• Log P: 1.29704
• 摩尔折射率: 98.5917 cm^3
• 极化性: 31.525537 Å^3
• 极化表面积: 63.05 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: 1.79
• LOG S: -3.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4