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

• ChemBase编号: 820884
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C25H38N4O2/c1-6-22-19(4)24(27-26-22)25(30)29(15-18(2)3)16-20-11-13-28(14-12-20)17-21-9-7-8-10-23(21)31-5/h7-10,18,20H,6,11-17H2,1-5H3,(H,26,27)
• InChIKey: NLNHAPXSYJFIJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.710293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3454462
• LogD (pH = 7.4): 3.1102893
• Log P: 4.1392627
• 摩尔折射率: 127.8434 cm^3
• 极化性: 48.50884 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: 4.2
• LOG S: -4.76
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6