N-cyclopentyl-3-[5-(2-methylpentanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 566557
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C(=O)C(CCC)C)C2
• Canonical SMILES: CCCC(C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H34N4O2/c1-3-7-16(2)21(27)24-12-6-13-25-19(15-24)14-18(23-25)10-11-20(26)22-17-8-4-5-9-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,26)
• InChIKey: QLXRIFSUXJDFOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2381108
• LogD (pH = 7.4): 2.23816
• Log P: 2.2381606
• 摩尔折射率: 117.5695 cm^3
• 极化性: 41.242554 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.382877

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7