ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 790804
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)OCC)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CCOC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCCN(C)C
• InChI: InChI=1S/C15H25N5O3/c1-4-23-15(22)19-7-5-8-20-12(11-19)10-13(17-20)14(21)16-6-9-18(2)3/h10H,4-9,11H2,1-3H3,(H,16,21)
• InChIKey: MLGYUKNFFXHCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: ethyl 2-{[2-(dimethylamino)ethyl]carbamoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: ethyl 2-({[2-(dimethylamino)ethyl]amino}carbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• Acid pKa: 14.046264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0550077
• LogD (pH = 7.4): -1.3064239
• Log P: -0.1672568
• 摩尔折射率: 98.5436 cm^3
• 极化性: 32.99325 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.74
• LOG S: -2.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6