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

• ChemBase编号: 733521
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N(Cc2c3c(nccc3)ccc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cn1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H17N5O/c1-25(12-16-4-2-6-18-17(16)5-3-11-21-18)20(26)15-9-7-14(8-10-15)19-22-13-23-24-19/h2-11,13H,12H2,1H3,(H,22,23,24)
• InChIKey: LENFHBXGCQKDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4405155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0738497
• LogD (pH = 7.4): 3.0878515
• Log P: 3.091949
• 摩尔折射率: 111.7363 cm^3
• 极化性: 39.272667 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 2.0
• LOG S: -3.41
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4