3-[5-(2-methylpentyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 772975
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1)C
• InChI: InChI=1S/C20H34N4O/c1-3-7-17(2)15-22-10-6-13-24-19(16-22)14-18(21-24)8-9-20(25)23-11-4-5-12-23/h14,17H,3-13,15-16H2,1-2H3
• InChIKey: URBOALDYNWPCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methylpentyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(2-methylpentyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(2-methylpentyl)-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47731587
• LogD (pH = 7.4): 1.2907876
• Log P: 2.286819
• 摩尔折射率: 113.8656 cm^3
• 极化性: 39.63479 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7