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

• ChemBase编号: 829364
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)O
• InChI: InChI=1S/C19H27N5O3/c1-22(2)19(26)20-11-15-10-16-13-23(7-4-8-24(16)21-15)12-14-9-17(25)5-6-18(14)27-3/h5-6,9-10,25H,4,7-8,11-13H2,1-3H3,(H,20,26)
• InChIKey: XYADLJMTSWUJEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.83204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57302564
• LogD (pH = 7.4): 0.4891806
• Log P: 0.5540686
• 摩尔折射率: 115.1998 cm^3
• 极化性: 39.4976 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.36
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5