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

• ChemBase编号: 611029
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1n[nH]c(c1)C)CC(C)C
• InChI: InChI=1S/C23H34N4O2/c1-17(2)14-27(23(28)21-13-18(3)24-25-21)15-19-9-11-26(12-10-19)16-20-7-5-6-8-22(20)29-4/h5-8,13,17,19H,9-12,14-16H2,1-4H3,(H,24,25)
• InChIKey: IMYDOFXYOBWWFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.904365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6656449
• LogD (pH = 7.4): 2.4302723
• Log P: 3.4593458
• 摩尔折射率: 118.484 cm^3
• 极化性: 44.90546 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.02
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6