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

• ChemBase编号: 851655
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(OC)ccc1)C(=O)NCc1sccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)NCCn1nnc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C19H21N5O3S/c1-27-15-5-2-4-14(10-15)11-18(25)20-7-8-24-13-17(22-23-24)19(26)21-12-16-6-3-9-28-16/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,20,25)(H,21,26)
• InChIKey: ZXGGKKKWBBNRLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.567086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8162822
• LogD (pH = 7.4): 1.8162564
• Log P: 1.8162825
• 摩尔折射率: 117.0027 cm^3
• 极化性: 39.942043 Å^3
• 极化表面积: 98.14 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: 1.3
• LOG S: -4.9
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8