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

• ChemBase编号: 424962
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)/CCC=C(C)C
• InChI: InChI=1S/C23H36N4O/c1-18(2)7-4-8-19(3)11-14-26-12-6-13-27-22(17-26)15-21(25-27)16-24-23(28)20-9-5-10-20/h7,11,15,20H,4-6,8-10,12-14,16-17H2,1-3H3,(H,24,28)/b19-11+
• InChIKey: ZFPULVDGZDZQGY-YBFXNURJSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-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: 14.134345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1906445
• LogD (pH = 7.4): 2.9101257
• Log P: 3.4223506
• 摩尔折射率: 128.594 cm^3
• 极化性: 44.684258 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8