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

• ChemBase编号: 630453
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(OC)ccc1)C(=O)NC(c1sccc1)C
• Canonical SMILES: COc1cccc(c1)CC(=O)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C20H23N5O3S/c1-14(18-7-4-10-29-18)22-20(27)17-13-25(24-23-17)9-8-21-19(26)12-15-5-3-6-16(11-15)28-2/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: VSVSOMHWRZJQMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6858425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2328572
• LogD (pH = 7.4): 2.2328377
• Log P: 2.2328575
• 摩尔折射率: 121.4215 cm^3
• 极化性: 41.773815 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: 1.61
• LOG S: -5.12
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8