methyl 1-methyl-5-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 847315
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(cc(nn1C)C(=O)OC)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: COC(=O)c1nn(c(c1)C(=O)NCc1cccnc1Oc1ccccc1C)C
• InChI: InChI=1S/C20H20N4O4/c1-13-7-4-5-9-17(13)28-19-14(8-6-10-21-19)12-22-18(25)16-11-15(20(26)27-3)23-24(16)2/h4-11H,12H2,1-3H3,(H,22,25)
• InChIKey: KYHUTVDXUPGGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-5-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-methyl-5-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}carbamoyl)pyrazole-3-carboxylate
• 别名: methyl 1-methyl-5-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)carbonyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.743433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6996522
• LogD (pH = 7.4): 2.6997163
• Log P: 2.6997175
• 摩尔折射率: 114.5185 cm^3
• 极化性: 38.8398 Å^3
• 极化表面积: 95.34 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.15
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 7