1-(2-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 383081
• 分子式: C22H22N6O2
• 平均质量: 402.44908
• 单一同位素质量: 402.18042397
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1cn(nc1)c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C22H22N6O2/c1-15(18-13-25-28(16(18)2)21-10-6-7-11-23-21)26-22(29)17-12-24-27(14-17)19-8-4-5-9-20(19)30-3/h4-15H,1-3H3,(H,26,29)
• InChIKey: MUYWAZBSGXBBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.294778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7787905
• LogD (pH = 7.4): 2.7789204
• Log P: 2.7789226
• 摩尔折射率: 115.5574 cm^3
• 极化性: 43.311665 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.33
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5