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

• ChemBase编号: 726261
• 分子式: C16H17F2N5O2
• 平均质量: 349.3352864
• 单一同位素质量: 349.13503125
• SMILES: c12n(nc(c1)CNC(=O)c1ncc(cc1F)F)CCCN(C2)C(=O)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H17F2N5O2/c1-10(24)22-3-2-4-23-13(9-22)6-12(21-23)8-20-16(25)15-14(18)5-11(17)7-19-15/h5-7H,2-4,8-9H2,1H3,(H,20,25)
• InChIKey: LRSBJJTYMLZQOG-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)-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,5-difluoropyridine-2-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,5-difluoropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.700866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28835237
• LogD (pH = 7.4): -0.28832623
• Log P: -0.28832397
• 摩尔折射率: 96.5186 cm^3
• 极化性: 31.59669 Å^3
• 极化表面积: 80.12 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: -0.33
• LOG S: -2.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3