8-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase编号: 864253
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(cn(nc1)C)C1=CCN(Cc2c3c4c(C(=O)OCc4cc2)ccc3)CC1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C22H21N3O2/c1-24-12-18(11-23-24)15-7-9-25(10-8-15)13-16-5-6-17-14-27-22(26)20-4-2-3-19(16)21(17)20/h2-7,11-12H,8-10,13-14H2,1H3
• InChIKey: UWGQBJWRXBALMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC传统名: 8-{[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• 别名: 6-{[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-1H,3H-benzo[de]isochromen-1-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.134322
• LogD (pH = 7.4): 1.8770565
• Log P: 3.0469341
• 摩尔折射率: 118.0158 cm^3
• 极化性: 41.385323 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.86
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3