1-(2-aminoethyl)-N-cyclohexyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 314565
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H25N7O/c1-21-10-13(9-18-21)11-23(14-5-3-2-4-6-14)16(24)15-12-22(8-7-17)20-19-15/h9-10,12,14H,2-8,11,17H2,1H3
• InChIKey: MWIMXDDGHLERNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1413836
• LogD (pH = 7.4): -1.3135595
• Log P: 0.8586927
• 摩尔折射率: 114.2982 cm^3
• 极化性: 34.58672 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.11
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6