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

• ChemBase编号: 658050
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CN1CCCCCC1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H33N5O2/c27-20(16-24-9-3-1-2-4-10-24)22-14-18-13-19-15-25(11-6-12-26(19)23-18)21(28)17-7-5-8-17/h13,17H,1-12,14-16H2,(H,22,27)
• InChIKey: HTIDMWNYLMJWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-azepan-1-yl-N-{[5-(cyclobutylcarbonyl)-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: 13.747758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5846546
• LogD (pH = 7.4): 0.17025074
• Log P: 0.814718
• 摩尔折射率: 120.1164 cm^3
• 极化性: 42.045235 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: 1.16
• LOG S: -3.02
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5