N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 424677
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)c1cc(nn1C)C)Cc1ccccn1
• InChI: InChI=1S/C26H28N4O3S/c1-19-15-23(29(2)28-19)26(31)30(18-21-7-4-5-12-27-21)17-20-9-10-24(25(16-20)32-3)33-13-11-22-8-6-14-34-22/h4-10,12,14-16H,11,13,17-18H2,1-3H3
• InChIKey: CLYVZEWZOJRHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-1,3-dimethyl-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6561115
• LogD (pH = 7.4): 3.6736598
• Log P: 3.6738884
• 摩尔折射率: 144.1426 cm^3
• 极化性: 50.51852 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9