1-ethyl-4-[(2-{[methyl(2-methylpropyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase编号: 585398
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c12n(nc(c1)CN(CC(C)C)C)CCCN(C2)Cc1cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCCn2c(C1)cc(n2)CN(CC(C)C)C
• InChI: InChI=1S/C21H32N6/c1-5-26-14-18(9-20(26)11-22)13-25-7-6-8-27-21(16-25)10-19(23-27)15-24(4)12-17(2)3/h9-10,14,17H,5-8,12-13,15-16H2,1-4H3
• InChIKey: JWCBFMBFIOIWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(2-{[methyl(2-methylpropyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-[(2-{[methyl(2-methylpropyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)methyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[2-{[isobutyl(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6516969
• LogD (pH = 7.4): 1.6255503
• Log P: 2.5790489
• 摩尔折射率: 122.6585 cm^3
• 极化性: 42.371937 Å^3
• 极化表面积: 53.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -2.67
• 极化表面积: 53.02 Å^2
• 可自由旋转的化学键: 7