N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 685580
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)Cn1nccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cn1cccn1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c25-17(13-23-8-2-6-20-23)19-11-15-10-16-12-22(7-3-9-24(16)21-15)18(26)14-4-1-5-14/h2,6,8,10,14H,1,3-5,7,9,11-13H2,(H,19,25)
• InChIKey: ZJJFITBPFJWEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.150677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26942146
• LogD (pH = 7.4): -0.26928285
• Log P: -0.2692804
• 摩尔折射率: 118.3467 cm^3
• 极化性: 36.634445 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.5
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5