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

• ChemBase编号: 623690
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CN1CCCCC1)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H31N5O2/c26-19(15-23-8-2-1-3-9-23)21-13-17-12-18-14-24(10-5-11-25(18)22-17)20(27)16-6-4-7-16/h12,16H,1-11,13-15H2,(H,21,26)
• InChIKey: JIQCYTUMZNKKCC-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-(piperidin-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-(piperidin-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-piperidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.704412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.586852
• LogD (pH = 7.4): 0.035698652
• Log P: 0.37014934
• 摩尔折射率: 115.5154 cm^3
• 极化性: 40.207275 Å^3
• 极化表面积: 70.47 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: 0.6
• LOG S: -2.44
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5