3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 832424
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1c2c(nccc2)ccc1)C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H23N5O/c1-13(11-24-15(3)21-14(2)22-24)19(25)23(4)12-16-7-5-9-18-17(16)8-6-10-20-18/h5-10,13H,11-12H2,1-4H3
• InChIKey: DNEJOKBUKURATB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N,2-dimethyl-N-(quinolin-5-ylmethyl)propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.185149
• LogD (pH = 7.4): 2.2038548
• Log P: 2.2040985
• 摩尔折射率: 108.7086 cm^3
• 极化性: 38.244747 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5