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

• ChemBase编号: 786095
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c12n(nc(c1)CNC(=O)CCN1C(=O)CCCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C20H33N5O2/c1-2-9-23-10-6-12-25-18(16-23)14-17(22-25)15-21-19(26)8-13-24-11-5-3-4-7-20(24)27/h14H,2-13,15-16H2,1H3,(H,21,26)
• InChIKey: CYUCLDKBQWILAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.404214
• LogD (pH = 7.4): -0.6666477
• Log P: 0.5279017
• 摩尔折射率: 117.4425 cm^3
• 极化性: 40.851803 Å^3
• 极化表面积: 70.47 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: 0.54
• LOG S: -2.4
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7