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

• ChemBase编号: 821368
• 分子式: C25H38N4O2
• 平均质量: 426.59482
• 单一同位素质量: 426.29947648
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C)C
• InChI: InChI=1S/C25H38N4O2/c1-6-22-15-23(27(4)26-22)25(30)29(16-19(2)3)17-20-11-13-28(14-12-20)18-21-9-7-8-10-24(21)31-5/h7-10,15,19-20H,6,11-14,16-18H2,1-5H3
• InChIKey: XLDHMJKSJUXDME-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)-1-methyl-N-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 3-ethyl-N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95571876
• LogD (pH = 7.4): 2.720563
• Log P: 3.7495174
• 摩尔折射率: 138.0182 cm^3
• 极化性: 48.505016 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6