N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 363584
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C26H25N5O3/c1-15-13-27-16(2)24(29-15)21-6-4-5-18-11-20(34-25(18)21)14-28-26(32)23-12-22(30-31-23)17-7-9-19(33-3)10-8-17/h4-10,12-13,20H,11,14H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: IPQJDSFSQBYOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.458075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7512417
• LogD (pH = 7.4): 2.7476375
• Log P: 2.751328
• 摩尔折射率: 127.9908 cm^3
• 极化性: 51.205032 Å^3
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.74
• LOG S: -7.09
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5