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

• ChemBase编号: 699981
• 分子式: C18H23ClFN5O
• 平均质量: 379.8595232
• 单一同位素质量: 379.15751628
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H23ClFN5O/c1-23(2)18(26)21-10-14-9-15-12-24(6-3-7-25(15)22-14)11-13-4-5-16(19)17(20)8-13/h4-5,8-9H,3,6-7,10-12H2,1-2H3,(H,21,26)
• InChIKey: TXEHMRXNQGKWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(4-chloro-3-fluorobenzyl)-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: 14.682661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.053927172
• LogD (pH = 7.4): 1.5000542
• Log P: 1.7620518
• 摩尔折射率: 111.7769 cm^3
• 极化性: 37.966454 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: 1.33
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4