methyl 5-(6-aminopyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 513025
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(cc1)N)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C15H17N5O3/c1-23-15(22)12-7-11-9-19(5-2-6-20(11)18-12)14(21)10-3-4-13(16)17-8-10/h3-4,7-8H,2,5-6,9H2,1H3,(H2,16,17)
• InChIKey: RZMGKPLPZGKQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(6-aminopyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(6-aminopyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(6-aminopyridin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2149226
• LogD (pH = 7.4): -0.03373417
• Log P: -0.030806225
• 摩尔折射率: 95.73 cm^3
• 极化性: 30.958138 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.9
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3