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

• ChemBase编号: 704369
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12n(nc(c1)CNC(=O)NCc1c(C)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1ccccc1C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14-6-3-4-7-16(14)11-20-19(26)21-12-17-10-18-13-23(15(2)25)8-5-9-24(18)22-17/h3-4,6-7,10H,5,8-9,11-13H2,1-2H3,(H2,20,21,26)
• InChIKey: YJASLFYVWMMTOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5319165
• LogD (pH = 7.4): 0.5319445
• Log P: 0.5319449
• 摩尔折射率: 111.1714 cm^3
• 极化性: 37.894966 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: 0.43
• LOG S: -2.16
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4