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

• ChemBase编号: 772045
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CCC(c1ccccc1)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-18(19-7-3-2-4-8-19)11-14-26-12-6-13-27-22(17-26)15-21(25-27)16-24-23(28)20-9-5-10-20/h2-4,7-8,15,18,20H,5-6,9-14,16-17H2,1H3,(H,24,28)
• InChIKey: JBOVYZSOPRYVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-phenylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(3-phenylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(3-phenylbutyl)-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: 14.195386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5154862
• LogD (pH = 7.4): 2.2896223
• Log P: 3.1461124
• 摩尔折射率: 124.1904 cm^3
• 极化性: 43.632103 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: 2.44
• LOG S: -4.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7