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

• ChemBase编号: 403095
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1cn(nc1)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H28N6/c1-17-6-4-7-20(10-17)27-14-18(12-22-27)13-25-8-5-9-26-21(16-25)11-19(23-26)15-24(2)3/h4,6-7,10-12,14H,5,8-9,13,15-16H2,1-3H3
• InChIKey: PPKHDKSLPUSONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(5-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(5-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amine
• 别名: N,N-dimethyl-1-(5-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.99237823
• LogD (pH = 7.4): 2.0219998
• Log P: 2.4975202
• 摩尔折射率: 122.314 cm^3
• 极化性: 42.56251 Å^3
• 极化表面积: 42.12 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: 0
• Log P: 1.66
• LOG S: -2.27
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5