ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 634395
• 分子式: C21H25FN6O2
• 平均质量: 412.4606032
• 单一同位素质量: 412.20230229
• SMILES: c1(c(cnn1c1cc(F)ccc1)C(=O)OCC)CN1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCCC(C1)c1nncn1C)c1cccc(c1)F
• InChI: InChI=1S/C21H25FN6O2/c1-3-30-21(29)18-11-24-28(17-8-4-7-16(22)10-17)19(18)13-27-9-5-6-15(12-27)20-25-23-14-26(20)2/h4,7-8,10-11,14-15H,3,5-6,9,12-13H2,1-2H3
• InChIKey: GIMIFIZJQRJCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(3-fluorophenyl)-5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5391261
• LogD (pH = 7.4): 1.9499629
• Log P: 2.1168778
• 摩尔折射率: 113.9808 cm^3
• 极化性: 42.419853 Å^3
• 极化表面积: 78.07 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: 8
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.87
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5