3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one

• ChemBase编号: 455617
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2c(=O)c3c(n(c2)CC)nc(cc3)C)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: CCn1cc(c2nc(nn2c2ccccc2)C2CC2)c(=O)c2c1nc(C)cc2
• InChI: InChI=1S/C22H21N5O/c1-3-26-13-18(19(28)17-12-9-14(2)23-21(17)26)22-24-20(15-10-11-15)25-27(22)16-7-5-4-6-8-16/h4-9,12-13,15H,3,10-11H2,1-2H3
• InChIKey: AFLFMIYQCKOQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1-ethyl-7-methyl-1,4-dihydro-1,8-naphthyridin-4-one
• IUPAC传统名: 3-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4-one
• 别名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1-ethyl-7-methyl-1,8-naphthyridin-4(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.401657
• LogD (pH = 7.4): 4.4689612
• Log P: 4.469891
• 摩尔折射率: 110.2389 cm^3
• 极化性: 41.20062 Å^3
• 极化表面积: 63.91 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: 2.13
• LOG S: -3.73
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4