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

• ChemBase编号: 365728
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12n(nc(c1)CNC(=O)Nc1ccc(C(=O)C)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)NCc1cc2n(n1)CCCN(C2)C(=O)C
• InChI: InChI=1S/C19H23N5O3/c1-13(25)15-4-6-16(7-5-15)21-19(27)20-11-17-10-18-12-23(14(2)26)8-3-9-24(18)22-17/h4-7,10H,3,8-9,11-12H2,1-2H3,(H2,20,21,27)
• InChIKey: FTPDCCGTFWHWPL-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-(4-acetylphenyl)urea
• IUPAC传统名: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-acetylphenyl)urea
• 别名: N-(4-acetylphenyl)-N'-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): -0.13073511
• Log P: -0.13073368
• 摩尔折射率: 113.4788 cm^3
• 极化性: 38.03969 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.978855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13076203

Provided by Chembridge

• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2