1-[(2-fluorophenyl)methyl]-3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

• ChemBase编号: 588864
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c12n(nc(c1)CNC(=O)NCc1c(F)cccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C20H28FN5O/c1-15(2)13-25-8-5-9-26-18(14-25)10-17(24-26)12-23-20(27)22-11-16-6-3-4-7-19(16)21/h3-4,6-7,10,15H,5,8-9,11-14H2,1-2H3,(H2,22,23,27)
• InChIKey: ZXJADSZBVORGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N-(2-fluorobenzyl)-N'-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.063738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6861761
• LogD (pH = 7.4): 1.0672247
• Log P: 2.1786342
• 摩尔折射率: 115.8196 cm^3
• 极化性: 39.70493 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6