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

• ChemBase编号: 600107
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C22H30N4O/c1-2-17-7-3-4-8-19(17)15-25-11-6-12-26-21(16-25)13-20(24-26)14-23-22(27)18-9-5-10-18/h3-4,7-8,13,18H,2,5-6,9-12,14-16H2,1H3,(H,23,27)
• InChIKey: LWFMJJLPCDTXPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2-ethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2-ethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2-ethylbenzyl)-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: 14.122054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0550095
• LogD (pH = 7.4): 2.707614
• Log P: 3.0838535
• 摩尔折射率: 119.928 cm^3
• 极化性: 41.78486 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6