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

• ChemBase编号: 385703
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: n1c(n[nH]c1CCC(=O)N(Cc1c2c(nccc2)ccc1)C)Cl
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-22(15(23)8-7-14-19-16(17)21-20-14)10-11-4-2-6-13-12(11)5-3-9-18-13/h2-6,9H,7-8,10H2,1H3,(H,19,20,21)
• InChIKey: IKVRXJOVQQHHOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9512758
• LogD (pH = 7.4): 1.9271418
• Log P: 1.9699253
• 摩尔折射率: 89.9016 cm^3
• 极化性: 34.88255 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.52
• LOG S: -2.9
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5