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

• ChemBase编号: 540825
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c12n(nc(c1)CN(C)C)CCCN(c1nnc(cc1)c1ccccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)c1ccc(nn1)c1ccccc1)C
• InChI: InChI=1S/C20H24N6/c1-24(2)14-17-13-18-15-25(11-6-12-26(18)23-17)20-10-9-19(21-22-20)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
• InChIKey: OCVQAHLNZACREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[5-(6-phenylpyridazin-3-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})amine
• IUPAC传统名: dimethyl({[5-(6-phenylpyridazin-3-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})amine
• 别名: N,N-dimethyl-1-[5-(6-phenyl-3-pyridazinyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8154526
• LogD (pH = 7.4): 2.293278
• Log P: 2.4950182
• 摩尔折射率: 117.5811 cm^3
• 极化性: 40.663773 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.89
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4