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

• ChemBase编号: 514301
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(nnn(c1)CCNC(=O)C12CC3CC(C1)CC(C2)C3)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C22H28N6O2/c29-20(25-13-15-1-3-23-4-2-15)19-14-28(27-26-19)6-5-24-21(30)22-10-16-7-17(11-22)9-18(8-16)12-22/h1-4,14,16-18H,5-13H2,(H,24,30)(H,25,29)
• InChIKey: ARSSNDDMABKNHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.666869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5024956
• LogD (pH = 7.4): 1.6105404
• Log P: 1.6121823
• 摩尔折射率: 122.5154 cm^3
• 极化性: 42.63145 Å^3
• 极化表面积: 101.8 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: 6
• 质子供体: 2
• Log P: 1.81
• LOG S: -4.77
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7