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

• ChemBase编号: 556150
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)C1CC1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H31FN4O2/c1-30-13-12-28(23(29)22-14-21(25-26-22)18-6-7-18)15-17-8-10-27(11-9-17)16-19-4-2-3-5-20(19)24/h2-5,14,17-18H,6-13,15-16H2,1H3,(H,25,26)
• InChIKey: HVMGMQAYHLQPFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.694752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22440815
• LogD (pH = 7.4): 1.9889263
• Log P: 2.5904999
• 摩尔折射率: 116.627 cm^3
• 极化性: 43.86016 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: 2.99
• LOG S: -4.5
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8