6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 572074
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1Cc2c(n(c(=O)c(c2)c2cc(OC)ccc2)Cc2ncccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cc2CN(CCc2n(c1=O)Cc1ccccn1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C28H29N5O3/c1-4-33-26(14-19(2)30-33)28(35)31-13-11-25-21(17-31)16-24(20-8-7-10-23(15-20)36-3)27(34)32(25)18-22-9-5-6-12-29-22/h5-10,12,14-16H,4,11,13,17-18H2,1-3H3
• InChIKey: OLLNRFCBKJEFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-methoxyphenyl)-1-(2-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6440189
• LogD (pH = 7.4): 1.6611483
• Log P: 1.6613714
• 摩尔折射率: 150.6039 cm^3
• 极化性: 52.056564 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.97
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4