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

• ChemBase编号: 699395
• 分子式: C18H19FN6O2
• 平均质量: 370.3808632
• 单一同位素质量: 370.1553521
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C18H19FN6O2/c1-12(26)23-6-4-8-25-14(11-23)9-13(22-25)10-20-18(27)16-17(19)24-7-3-2-5-15(24)21-16/h2-3,5,7,9H,4,6,8,10-11H2,1H3,(H,20,27)
• InChIKey: DLXRWASSCJPVQR-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-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.40949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5383881
• LogD (pH = 7.4): -0.53832465
• Log P: -0.53828573
• 摩尔折射率: 108.292 cm^3
• 极化性: 35.67163 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.04
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3