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

• ChemBase编号: 770728
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(N1CCCCC1)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1cc2n(n1)CCCN(C2)CC(N1CCCCC1)(C)C
• InChI: InChI=1S/C22H37N5O/c1-22(2,26-11-4-3-5-12-26)17-25-10-7-13-27-20(16-25)14-19(24-27)15-23-21(28)18-8-6-9-18/h14,18H,3-13,15-17H2,1-2H3,(H,23,28)
• InChIKey: GVJOSXIQNVGFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[2-methyl-2-(piperidin-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[2-methyl-2-(piperidin-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(2-methyl-2-piperidin-1-ylpropyl)-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: 14.229311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4912109
• LogD (pH = 7.4): -0.3090224
• Log P: 1.9675528
• 摩尔折射率: 124.8913 cm^3
• 极化性: 44.114788 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.52
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6