1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 533282
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1nc2c(n1C)ccc(C(=O)N(CC#Cc1ccccc1)CCC)c2
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)nnn2C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H20N4O/c1-3-13-24(14-7-10-16-8-5-4-6-9-16)20(25)17-11-12-19-18(15-17)21-22-23(19)2/h4-6,8-9,11-12,15H,3,13-14H2,1-2H3
• InChIKey: BGQOKBNEZGFYGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,2,3-benzotriazole-5-carboxamide
• 别名: 1-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8005972
• LogD (pH = 7.4): 3.8005981
• Log P: 3.8005981
• 摩尔折射率: 107.663 cm^3
• 极化性: 37.916504 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6