[(5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]dimethylamine

• ChemBase编号: 823948
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCn2c(C1)cc(n2)CN(C)C
• InChI: InChI=1S/C21H28N6O/c1-24(2)14-17-13-19-15-25(10-4-11-27(19)23-17)16-21-22-9-12-26(21)18-5-7-20(28-3)8-6-18/h5-9,12-13H,4,10-11,14-16H2,1-3H3
• InChIKey: JEMFGQFZLADHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]dimethylamine
• 别名: 1-(5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1531792
• LogD (pH = 7.4): 1.3160062
• Log P: 1.5769401
• 摩尔折射率: 132.6497 cm^3
• 极化性: 43.30552 Å^3
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.73
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 6