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

• ChemBase编号: 566050
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Nc1ccccc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c26-19(15-6-4-7-15)24-10-5-11-25-18(14-24)12-17(23-25)13-21-20(27)22-16-8-2-1-3-9-16/h1-3,8-9,12,15H,4-7,10-11,13-14H2,(H2,21,22,27)
• InChIKey: ZVCQAFMQZUCMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5359551
• LogD (pH = 7.4): 1.5359831
• Log P: 1.5359837
• 摩尔折射率: 115.0762 cm^3
• 极化性: 39.076206 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.95
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4