1-ethyl-4-{[methyl({[5-(pent-2-yn-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase编号: 414393
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c12n(nc(c1)CN(CC1CN(C(=O)C1)CC)C)CCCN(C2)CC#CCC
• Canonical SMILES: CCC#CCN1CCCn2c(C1)cc(n2)CN(CC1CN(C(=O)C1)CC)C
• InChI: InChI=1S/C21H33N5O/c1-4-6-7-9-24-10-8-11-26-20(17-24)13-19(22-26)16-23(3)14-18-12-21(27)25(5-2)15-18/h13,18H,4-5,8-12,14-17H2,1-3H3
• InChIKey: CZMJKSIUOWWFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[methyl({[5-(pent-2-yn-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-{[methyl({[5-(pent-2-yn-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})amino]methyl}pyrrolidin-2-one
• 别名: 1-ethyl-4-[(methyl{[5-(2-pentyn-1-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amino)methyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.430843
• LogD (pH = 7.4): 0.57161313
• Log P: 1.1721917
• 摩尔折射率: 121.9239 cm^3
• 极化性: 41.90417 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8