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

• ChemBase编号: 860751
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(nn2c(c1)CN(C1Cc3c(CC1)ccc(c3)OC)CCC2)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)N1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C20H25N3O3/c1-25-18-7-5-14-4-6-16(10-15(14)11-18)22-8-3-9-23-17(13-22)12-19(21-23)20(24)26-2/h5,7,11-12,16H,3-4,6,8-10,13H2,1-2H3
• InChIKey: YCYKCHYIOBCESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61860204
• LogD (pH = 7.4): 2.3049772
• Log P: 2.739953
• 摩尔折射率: 111.3429 cm^3
• 极化性: 38.24982 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4