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

• ChemBase编号: 640501
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(c(c(cc1)C)F)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C20H28FN5O/c1-14-6-7-16(15(2)19(14)21)12-25-8-5-9-26-18(13-25)10-17(23-26)11-22-20(27)24(3)4/h6-7,10H,5,8-9,11-13H2,1-4H3,(H,22,27)
• InChIKey: PMWHULHVEFXELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(3-fluoro-2,4-dimethylphenyl)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-2,4-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(3-fluoro-2,4-dimethylbenzyl)-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: 14.742091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28781104
• LogD (pH = 7.4): 1.8827482
• Log P: 2.18485
• 摩尔折射率: 117.0545 cm^3
• 极化性: 39.55708 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: 1.54
• LOG S: -3.24
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4