3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 388761
• 分子式: C30H32N4O2
• 平均质量: 480.60068
• 单一同位素质量: 480.25252628
• SMILES: c12c(n(c(=O)c(c1)c1cc(n3nc(cc3C)C)ccc1)C)CCN(C2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C30H32N4O2/c1-21-17-22(2)34(31-21)26-9-5-8-24(18-26)28-19-25-20-33(16-14-29(25)32(3)30(28)35)15-6-7-23-10-12-27(36-4)13-11-23/h5-13,17-19H,14-16,20H2,1-4H3/b7-6+
• InChIKey: STQVNGSRFSZQQY-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-1-methyl-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): 1.90647
• LogD (pH = 7.4): 3.5483897
• Log P: 3.9071295
• 摩尔折射率: 148.6418 cm^3
• 极化性: 55.871414 Å^3
• 极化表面积: 50.6 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: 4.9
• LOG S: -6.72
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5