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

• ChemBase编号: 470492
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)C1CCCCCC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)23(13-17-19-10-11-22(17)3)18(25)16-12-24(21-20-16)15-8-6-4-5-7-9-15/h10-12,14-15H,4-9,13H2,1-3H3
• InChIKey: XJVNVJMRBLBGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-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): 2.0757122
• LogD (pH = 7.4): 2.606491
• Log P: 2.6241405
• 摩尔折射率: 108.3919 cm^3
• 极化性: 36.735886 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.76
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4