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

• ChemBase编号: 722443
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c12n(nc(c1)CNC(=O)C1CCOCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CCOCC1)NCc1cc2n(n1)CCCN(C2)C1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c25-20(16-7-11-26-12-8-16)21-14-17-13-19-15-23(9-4-10-24(19)22-17)18-5-2-1-3-6-18/h13,16,18H,1-12,14-15H2,(H,21,25)
• InChIKey: HMROOFKIVIAKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxane-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.255325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1895307
• LogD (pH = 7.4): 0.58370453
• Log P: 1.3973018
• 摩尔折射率: 113.4379 cm^3
• 极化性: 39.60137 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4