3-[(2-chloro-6-fluorophenyl)methyl]-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 448556
• 分子式: C22H24ClFN4O
• 平均质量: 414.9035632
• 单一同位素质量: 414.16226731
• SMILES: n1(c2c(cc(c1=O)Cc1c(Cl)cccc1F)CN(Cc1c(nn(c1)C)C)CC2)C
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCc2c(C1)cc(c(=O)n2C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H24ClFN4O/c1-14-17(11-26(2)25-14)13-28-8-7-21-16(12-28)9-15(22(29)27(21)3)10-18-19(23)5-4-6-20(18)24/h4-6,9,11H,7-8,10,12-13H2,1-3H3
• InChIKey: IEXPVTLUFZUTPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[(2-chloro-6-fluorophenyl)methyl]-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chloro-6-fluorobenzyl)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8752827
• LogD (pH = 7.4): 2.4068663
• Log P: 2.6499472
• 摩尔折射率: 126.8742 cm^3
• 极化性: 42.845463 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4