ethyl 5-{[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 465837
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: c1(n(ncc1C(=O)OCC)c1c(C)cccc1)CN1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)(C(=O)N)N1CCCCC1)c1ccccc1C
• InChI: InChI=1S/C25H35N5O3/c1-3-33-23(31)20-17-27-30(21-10-6-5-9-19(21)2)22(20)18-28-15-11-25(12-16-28,24(26)32)29-13-7-4-8-14-29/h5-6,9-10,17H,3-4,7-8,11-16,18H2,1-2H3,(H2,26,32)
• InChIKey: KWTDURSIGHHDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]methyl}-1-(2-methylphenyl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl]methyl}-1-(2-methylphenyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.5212145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72849035
• LogD (pH = 7.4): 1.2199353
• Log P: 2.5705285
• 摩尔折射率: 130.1947 cm^3
• 极化性: 50.337566 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.77
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6