1-(diphenylmethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 586365
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)CC#C
• InChI: InChI=1S/C22H20N4O/c1-3-15-25(16-4-2)22(27)20-17-26(24-23-20)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h1,4-14,17,21H,2,15-16H2
• InChIKey: NQIBUBBVONUGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-allyl-1-(diphenylmethyl)-N-2-propyn-1-yl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1721187
• LogD (pH = 7.4): 4.172119
• Log P: 4.172119
• 摩尔折射率: 117.4565 cm^3
• 极化性: 39.757927 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -5.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8