1-[2-(adamantan-1-ylformamido)ethyl]-N-[1-(thiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 379145
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(nnn(c1)CCNC(=O)C12CC3CC(C1)CC(C2)C3)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCCn1nnc(c1)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C22H29N5O2S/c1-14(19-3-2-6-30-19)24-20(28)18-13-27(26-25-18)5-4-23-21(29)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-3,6,13-17H,4-5,7-12H2,1H3,(H,23,29)(H,24,28)
• InChIKey: YTPNUKSUHBMGKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.685922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1593084
• LogD (pH = 7.4): 3.159291
• Log P: 3.159311
• 摩尔折射率: 125.981 cm^3
• 极化性: 44.042404 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -5.74
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7