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

• ChemBase编号: 663122
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)F
• InChI: InChI=1S/C19H26FN5O2/c1-23(2)19(26)21-11-16-10-17-13-24(7-4-8-25(17)22-16)12-14-9-15(20)5-6-18(14)27-3/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,21,26)
• InChIKey: ZVFYRDLHJBMQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(5-fluoro-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-fluoro-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-fluoro-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: 14.506862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.055716686
• LogD (pH = 7.4): 0.946847
• Log P: 1.0003359
• 摩尔折射率: 113.4353 cm^3
• 极化性: 38.57047 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.46
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5