ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 564624
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(cnn1c1ccc(cc1)OC)C(=O)OCC)CN1C2CC(C1)CC2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CC2CC1CC2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O3/c1-3-26-20(24)18-11-21-23(15-6-8-17(25-2)9-7-15)19(18)13-22-12-14-4-5-16(22)10-14/h6-9,11,14,16H,3-5,10,12-13H2,1-2H3
• InChIKey: DCFOQDWIKGCPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{2-azabicyclo[2.2.1]heptan-2-ylmethyl}-1-(4-methoxyphenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-(2-azabicyclo[2.2.1]hept-2-ylmethyl)-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1281911
• LogD (pH = 7.4): 2.6716888
• Log P: 2.924649
• 摩尔折射率: 100.6292 cm^3
• 极化性: 39.14414 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.99
• LOG S: -2.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4