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

• ChemBase编号: 825024
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: c1(cn(nc1)c1ccccc1)C(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C25H23N5O2/c1-16-12-26-17(2)23(29-16)22-10-6-7-18-11-21(32-24(18)22)14-27-25(31)19-13-28-30(15-19)20-8-4-3-5-9-20/h3-10,12-13,15,21H,11,14H2,1-2H3,(H,27,31)
• InChIKey: VDPHEKZAQNZKSD-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}-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylpyrazole-4-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.281007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.737534
• LogD (pH = 7.4): 2.7375562
• Log P: 2.737557
• 摩尔折射率: 121.5602 cm^3
• 极化性: 48.011425 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -7.18
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5