6-ethyl-4-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 645804
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CN1CC=C(c2cn(nc2)C)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(CN1CCC(=CC1)c1cnn(c1)C)cc(=O)o2
• InChI: InChI=1S/C21H23N3O2/c1-3-15-4-5-20-19(10-15)17(11-21(25)26-20)14-24-8-6-16(7-9-24)18-12-22-23(2)13-18/h4-6,10-13H,3,7-9,14H2,1-2H3
• InChIKey: KCGSDEZLJOPTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-{[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 6-ethyl-4-{[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}chromen-2-one
• 别名: 6-ethyl-4-{[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1702446
• LogD (pH = 7.4): 2.7601385
• Log P: 3.0568302
• 摩尔折射率: 115.3593 cm^3
• 极化性: 39.146038 Å^3
• 极化表面积: 47.36 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: 2.89
• LOG S: -3.21
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4