propyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase编号: 644946
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(C(=O)OCCC)CCC2
• Canonical SMILES: CCCOC(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H23N5O3/c1-3-9-27-19(25)23-7-4-8-24-13(12-23)10-17(22-24)18-20-15-6-5-14(26-2)11-16(15)21-18/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,20,21)
• InChIKey: NPLWYOPVGKALIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC传统名: propyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• 别名: propyl 2-(5-methoxy-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

理论计算性质

JChem

• Acid pKa: 10.545535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3780854
• LogD (pH = 7.4): 2.4148939
• Log P: 2.4156618
• 摩尔折射率: 121.5487 cm^3
• 极化性: 40.1456 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.13
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 5