N-[(2-methoxyphenyl)methyl]-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 518097
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n(ncc1)C(C)C)C(=O)N(Cc1c(OC)cccc1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccnn1C(C)C)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-16(2)25-19(10-13-23-25)21(26)24(14-17-8-11-22-12-9-17)15-18-6-4-5-7-20(18)27-3/h4-13,16H,14-15H2,1-3H3
• InChIKey: DFIIDMLBXLHYCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-1-(propan-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-isopropyl-N-(2-methoxybenzyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.356475
• LogD (pH = 7.4): 2.4644654
• Log P: 2.466085
• 摩尔折射率: 116.4096 cm^3
• 极化性: 39.903103 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.4
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7