N-[(2-methoxyphenyl)methyl]-2-methyl-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 754152
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N(C(=O)C(Cn1nccc1)C)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C(Cn1cccn1)C)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-17(14-25-12-6-11-23-25)21(26)24(15-18-7-5-10-22-13-18)16-19-8-3-4-9-20(19)27-2/h3-13,17H,14-16H2,1-2H3
• InChIKey: NDFOWCKDCHFSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-methyl-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-methyl-3-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-(2-methoxybenzyl)-2-methyl-3-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.300704
• LogD (pH = 7.4): 2.3720891
• Log P: 2.3731003
• 摩尔折射率: 115.467 cm^3
• 极化性: 40.19394 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.98
• LOG S: -2.25
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8