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

• ChemBase编号: 552660
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H30N4O2/c1-2-28-21-9-3-6-17(12-21)15-25-10-5-11-26-20(16-25)13-19(24-26)14-23-22(27)18-7-4-8-18/h3,6,9,12-13,18H,2,4-5,7-8,10-11,14-16H2,1H3,(H,23,27)
• InChIKey: HMJZANPFQWMARM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-ethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(3-ethoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(3-ethoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.095099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37320897
• LogD (pH = 7.4): 1.9934559
• Log P: 2.3250003
• 摩尔折射率: 121.4976 cm^3
• 极化性: 42.533627 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.22
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7