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

• ChemBase编号: 372443
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)ccc(c2C1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1cc(nn1C)C)F)C
• InChI: InChI=1S/C21H22FN5O2/c1-11-7-18(27(4)26-11)21(28)24-10-14-8-16-17(22)6-5-15(20(16)29-14)19-13(3)23-9-12(2)25-19/h5-7,9,14H,8,10H2,1-4H3,(H,24,28)
• InChIKey: YREHTSNMDVNFCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2735292
• LogD (pH = 7.4): 1.27367
• Log P: 1.2736719
• 摩尔折射率: 116.7873 cm^3
• 极化性: 40.92566 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.52
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4