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

• ChemBase编号: 614171
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)C/C(=C/c1ccccc1)/C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C23H30N4O/c1-18(13-19-7-3-2-4-8-19)16-26-11-6-12-27-22(17-26)14-21(25-27)15-24-23(28)20-9-5-10-20/h2-4,7-8,13-14,20H,5-6,9-12,15-17H2,1H3,(H,24,28)/b18-13+
• InChIKey: VHJYKJUVVFGIPO-QGOAFFKASA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2E)-2-methyl-3-phenylprop-2-en-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)-2-methyl-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(2E)-2-methyl-3-phenylprop-2-en-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: 14.300324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89420277
• LogD (pH = 7.4): 2.5679522
• Log P: 2.9791405
• 摩尔折射率: 124.8864 cm^3
• 极化性: 43.545597 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.93
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6