N-(adamantan-1-ylmethyl)-1-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 443706
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H32N4O/c1-24(14-21-10-15-7-16(11-21)9-17(8-15)12-21)20(26)19-13-25(23-22-19)18-5-3-2-4-6-18/h13,15-18H,2-12,14H2,1H3
• InChIKey: SDRIMWHPPSBLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-1-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-1-cyclohexyl-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(1-adamantylmethyl)-1-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9292328
• LogD (pH = 7.4): 3.9292328
• Log P: 3.9292328
• 摩尔折射率: 113.0169 cm^3
• 极化性: 39.25841 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4