3-[(2-fluorophenyl)methyl]-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 362114
• 分子式: C28H28FN5O2
• 平均质量: 485.5526232
• 单一同位素质量: 485.22270338
• SMILES: n1(c2c(cc(c1=O)Cc1c(F)cccc1)CN(C(=O)CCn1nccc1C)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1cccnc1)Cc1ccccc1F)CCn1nccc1C
• InChI: InChI=1S/C28H28FN5O2/c1-20-8-12-31-34(20)14-10-27(35)32-13-9-26-24(19-32)16-23(15-22-6-2-3-7-25(22)29)28(36)33(26)18-21-5-4-11-30-17-21/h2-8,11-12,16-17H,9-10,13-15,18-19H2,1H3
• InChIKey: AXEZUHOYJMYNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(pyridin-3-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-6-[3-(5-methylpyrazol-1-yl)propanoyl]-1-(pyridin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-fluorobenzyl)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9626486
• LogD (pH = 7.4): 2.033895
• Log P: 2.0349033
• 摩尔折射率: 148.9402 cm^3
• 极化性: 51.263474 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -5.21
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7