1-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazole-5-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 560844
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)C(=O)N1c2c(CCC1)cccc2
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)C(=O)N1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)19-23-20(26(24-19)17-10-11-22-13-15(17)3)21(27)25-12-6-8-16-7-4-5-9-18(16)25/h4-5,7,9-11,13-14H,6,8,12H2,1-3H3
• InChIKey: CBAYSEFBAOPBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazole-5-carbonyl]-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 1-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazole-3-carbonyl]-3,4-dihydro-2H-quinoline
• 别名: 1-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]carbonyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0616148
• LogD (pH = 7.4): 3.7375472
• Log P: 4.035341
• 摩尔折射率: 106.3411 cm^3
• 极化性: 40.248177 Å^3
• 极化表面积: 63.91 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: 3.08
• LOG S: -4.47
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3