N-(3-methoxyphenyl)-1-{2-[2-(pyridin-2-ylsulfanyl)acetamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 538328
• 分子式: C19H20N6O3S
• 平均质量: 412.4655
• 单一同位素质量: 412.13175953
• SMILES: c1(nnn(c1)CCNC(=O)CSc1ncccc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)CSc1ccccn1
• InChI: InChI=1S/C19H20N6O3S/c1-28-15-6-4-5-14(11-15)22-19(27)16-12-25(24-23-16)10-9-20-17(26)13-29-18-7-2-3-8-21-18/h2-8,11-12H,9-10,13H2,1H3,(H,20,26)(H,22,27)
• InChIKey: HFZGIMQOUYQIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-1-{2-[2-(pyridin-2-ylsulfanyl)acetamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-methoxyphenyl)-1-{2-[2-(pyridin-2-ylsulfanyl)acetamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(3-methoxyphenyl)-1-(2-{[(2-pyridinylthio)acetyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.79
• LOG S: -4.41
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7

JChem

• LogD (pH = 5.5): 1.7275513
• LogD (pH = 7.4): 1.7303255
• Log P: 1.7303998
• 摩尔折射率: 122.8987 cm^3
• 极化性: 41.776165 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.430271
• 质子受体: 6
• 质子供体: 2