5-methyl-1,3-diphenyl-N-{[5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 642288
• 分子式: C30H25N5O2
• 平均质量: 487.5518
• 单一同位素质量: 487.20082507
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)NCC1Oc2c(cc(c3nccnc3)cc2)C1
• Canonical SMILES: O=C(c1c(nn(c1C)c1ccccc1)c1ccccc1)NCC1Cc2c(O1)ccc(c2)c1cnccn1
• InChI: InChI=1S/C30H25N5O2/c1-20-28(29(21-8-4-2-5-9-21)34-35(20)24-10-6-3-7-11-24)30(36)33-18-25-17-23-16-22(12-13-27(23)37-25)26-19-31-14-15-32-26/h2-16,19,25H,17-18H2,1H3,(H,33,36)
• InChIKey: WLRNISMROAVFFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7074203
• LogD (pH = 7.4): 4.7074533
• Log P: 4.7074537
• 摩尔折射率: 142.2911 cm^3
• 极化性: 57.258858 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.86
• LOG S: -8.42
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6