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

• ChemBase编号: 400969
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(CN2CCCn3c(C2)cc(n3)CNC(=O)N(C)C)cc(c1)F
• InChI: InChI=1S/C19H26FN5O/c1-14-7-15(9-16(20)8-14)12-24-5-4-6-25-18(13-24)10-17(22-25)11-21-19(26)23(2)3/h7-10H,4-6,11-13H2,1-3H3,(H,21,26)
• InChIKey: ALUDJQYMSQEIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3-fluoro-5-methylphenyl)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-[(3-fluoro-5-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(3-fluoro-5-methylbenzyl)-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: 14.779788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25306368
• LogD (pH = 7.4): 1.3548034
• Log P: 1.6714286
• 摩尔折射率: 112.0133 cm^3
• 极化性: 37.792965 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4