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

• ChemBase编号: 626326
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCCCC1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CN1CCCCCCC1)C
• InChI: InChI=1S/C21H37N5O/c1-18(2)15-25-11-8-12-26-20(16-25)13-19(23-26)14-22-21(27)17-24-9-6-4-3-5-7-10-24/h13,18H,3-12,14-17H2,1-2H3,(H,22,27)
• InChIKey: VIMNSCRPGWPHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4041789
• LogD (pH = 7.4): 0.122591786
• Log P: 2.0523307
• 摩尔折射率: 122.1902 cm^3
• 极化性: 43.002304 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.23
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6