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

• ChemBase编号: 854909
• 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)Cc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H26FN5O/c1-14-9-16(20)6-5-15(14)12-24-7-4-8-25-18(13-24)10-17(22-25)11-21-19(26)23(2)3/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,21,26)
• InChIKey: CAFKPUYSOQWTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-fluoro-2-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-[(4-fluoro-2-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(4-fluoro-2-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: 14.730205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27037665
• LogD (pH = 7.4): 1.3453971
• Log P: 1.6714286
• 摩尔折射率: 112.0133 cm^3
• 极化性: 37.793198 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