ethyl 1-(1H-1,3-benzodiazol-2-yl)-5-(morpholin-4-ylmethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 658629
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n2c(c(cn2)C(=O)OCC)CN2CCOCC2)nc2c([nH]1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCOCC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-2-26-17(24)13-11-19-23(16(13)12-22-7-9-25-10-8-22)18-20-14-5-3-4-6-15(14)21-18/h3-6,11H,2,7-10,12H2,1H3,(H,20,21)
• InChIKey: JXGBXSNETGDHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-1,3-benzodiazol-2-yl)-5-(morpholin-4-ylmethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-1,3-benzodiazol-2-yl)-5-(morpholin-4-ylmethyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(1H-benzimidazol-2-yl)-5-(4-morpholinylmethyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.106269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9110093
• LogD (pH = 7.4): 2.0310814
• Log P: 2.032755
• 摩尔折射率: 97.0721 cm^3
• 极化性: 38.01262 Å^3
• 极化表面积: 85.27 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: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.77
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 4