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

• ChemBase编号: 744834
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)CC
• InChI: InChI=1S/C19H32N4O/c1-3-15(4-2)13-22-9-6-10-23-18(14-22)11-17(21-23)12-20-19(24)16-7-5-8-16/h11,15-16H,3-10,12-14H2,1-2H3,(H,20,24)
• InChIKey: LLLCWBSNPUCMIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23866966
• LogD (pH = 7.4): 1.5284522
• Log P: 2.5348308
• 摩尔折射率: 108.6194 cm^3
• 极化性: 37.790993 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.06
• LOG S: -3.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7