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

• ChemBase编号: 600774
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O/c23-19-9-7-17(8-10-19)4-2-11-26-12-3-13-27-21(16-26)14-20(25-27)15-24-22(28)18-5-1-6-18/h2,4,7-10,14,18H,1,3,5-6,11-13,15-16H2,(H,24,28)/b4-2+
• InChIKey: DDBRCHJJGGCFKI-DUXPYHPUSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2E)-3-(4-fluorophenyl)prop-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)-3-(4-fluorophenyl)prop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(2E)-3-(4-fluorophenyl)prop-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: 14.251922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74469596
• LogD (pH = 7.4): 2.4352036
• Log P: 2.8784811
• 摩尔折射率: 120.8208 cm^3
• 极化性: 41.345768 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: 1.76
• LOG S: -3.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6