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

• ChemBase编号: 650165
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H27N5O2/c1-15(26)17-7-5-16(6-8-17)13-24-9-4-10-25-19(14-24)11-18(22-25)12-21-20(27)23(2)3/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,21,27)
• InChIKey: ZHSJUAMXELNPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-acetylphenyl)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-acetylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(4-acetylbenzyl)-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: 14.778928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63631094
• LogD (pH = 7.4): 0.4966237
• Log P: 0.57295275
• 摩尔折射率: 117.1585 cm^3
• 极化性: 40.094284 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.22
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5