1-cycloheptyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 544458
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCCC1)Cc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-26(14-17-13-19(23-22-17)16-9-5-4-6-10-16)21(28)20-15-27(25-24-20)18-11-7-2-3-8-12-18/h4-6,9-10,13,15,18H,2-3,7-8,11-12,14H2,1H3,(H,22,23)
• InChIKey: IJAWFJKJOQSGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.514159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6252189
• LogD (pH = 7.4): 3.6252344
• Log P: 3.6252675
• 摩尔折射率: 120.2249 cm^3
• 极化性: 42.205925 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.09
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5