6-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 400897
• 分子式: C28H34FN5O2
• 平均质量: 491.6002632
• 单一同位素质量: 491.26965357
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1Cc2c(n(c(=O)c(c2)c2cc(F)ccc2)CCN2CCCCC2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C28H34FN5O2/c1-3-23-18-26(31(2)30-23)28(36)33-13-10-25-21(19-33)17-24(20-8-7-9-22(29)16-20)27(35)34(25)15-14-32-11-5-4-6-12-32/h7-9,16-18H,3-6,10-15,19H2,1-2H3
• InChIKey: ORMGVXKZJUNCBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-(3-fluorophenyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-fluorophenyl)-1-[2-(1-piperidinyl)ethyl]-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): -0.07382584
• LogD (pH = 7.4): 1.7002231
• Log P: 2.5862105
• 摩尔折射率: 152.463 cm^3
• 极化性: 52.35458 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.73
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 5