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

• ChemBase编号: 393032
• 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)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H26FN5O/c1-14-5-6-15(18(20)9-14)12-24-7-4-8-25-17(13-24)10-16(22-25)11-21-19(26)23(2)3/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,21,26)
• InChIKey: XBQOUBYUMVVJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(2-fluoro-4-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-[(2-fluoro-4-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(2-fluoro-4-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

Provided by Chembridge

• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.74

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.471513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16762741
• LogD (pH = 7.4): 1.3984326
• Log P: 1.6714286
• 摩尔折射率: 112.0133 cm^3
• 极化性: 37.7928 Å^3
• 极化表面积: 53.4 Å^2