2-methoxyethyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate

• ChemBase编号: 664231
• 分子式: C15H25N5O4
• 平均质量: 339.3901
• 单一同位素质量: 339.19065431
• SMILES: c12n(nc(c1)CNC(=O)OCCOC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: COCCOC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O4/c1-18(2)15(22)19-5-4-6-20-13(11-19)9-12(17-20)10-16-14(21)24-8-7-23-3/h9H,4-8,10-11H2,1-3H3,(H,16,21)
• InChIKey: IVICDJMCWITOHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• IUPAC传统名: 2-methoxyethyl N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}carbamate
• 别名: 2-methoxyethyl ({5-[(dimethylamino)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.861204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90998626
• LogD (pH = 7.4): -0.9099584
• Log P: -0.90995795
• 摩尔折射率: 99.0814 cm^3
• 极化性: 33.551598 Å^3
• 极化表面积: 88.93 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: -0.43
• LOG S: -2.62
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6