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

• ChemBase编号: 317760
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCCN1C(=O)CCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H31N5O2/c1-2-8-22-9-5-12-24-17(15-22)13-16(21-24)14-20-18(25)6-3-10-23-11-4-7-19(23)26/h13H,2-12,14-15H2,1H3,(H,20,25)
• InChIKey: FMSARZGYMAXEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.511697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0046902
• LogD (pH = 7.4): -1.2671238
• Log P: -0.07257443
• 摩尔折射率: 112.9955 cm^3
• 极化性: 39.01383 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8