3-ethyl-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(2-methoxyethyl)-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 621396
• 分子式: C23H33FN4O2
• 平均质量: 416.5321232
• 单一同位素质量: 416.25875454
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1C)CC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H33FN4O2/c1-4-21-17(2)22(26-25-21)23(29)28(13-14-30-3)15-18-9-11-27(12-10-18)16-19-7-5-6-8-20(19)24/h5-8,18H,4,9-16H2,1-3H3,(H,25,26)
• InChIKey: PJVUERJPTAWMAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.702286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.658489
• LogD (pH = 7.4): 2.4251645
• Log P: 3.1483572
• 摩尔折射率: 118.8959 cm^3
• 极化性: 44.50705 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.22
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7