N-(2-phenylethyl)-1-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 621356
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn(c1)CCNCc1cnccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C19H22N6O/c26-19(22-10-8-16-5-2-1-3-6-16)18-15-25(24-23-18)12-11-21-14-17-7-4-9-20-13-17/h1-7,9,13,15,21H,8,10-12,14H2,(H,22,26)
• InChIKey: SVCIVCKPZFUXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-{2-[(pyridin-3-ylmethyl)amino]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(2-phenylethyl)-1-{2-[(3-pyridinylmethyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.726213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1839756
• LogD (pH = 7.4): 0.48441905
• Log P: 1.6359283
• 摩尔折射率: 111.4692 cm^3
• 极化性: 38.042828 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.92
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 9