1-(cyclohexylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 347627
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)CC1CCCCC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)24(13-17-19-9-10-22(17)3)18(25)16-12-23(21-20-16)11-15-7-5-4-6-8-15/h9-10,12,14-15H,4-8,11,13H2,1-3H3
• InChIKey: NYFXMGUGGUPYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9461561
• LogD (pH = 7.4): 2.4769351
• Log P: 2.4945846
• 摩尔折射率: 108.5217 cm^3
• 极化性: 36.736023 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.38
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5