(1S,2R)-N1-methyl-N1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N2-propylcyclohexane-1,2-dicarboxamide

• ChemBase编号: 522249
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: [nH]1c(n[nH]c1=O)CN(C(=O)[C@@H]1[C@H](C(=O)NCCC)CCCC1)C
• Canonical SMILES: CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H25N5O3/c1-3-8-16-13(21)10-6-4-5-7-11(10)14(22)20(2)9-12-17-15(23)19-18-12/h10-11H,3-9H2,1-2H3,(H,16,21)(H2,17,18,19,23)/t10-,11+/m1/s1
• InChIKey: GVGVROFQEJNTAA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-methyl-N1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N2-propylcyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-methyl-N1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-N2-propylcyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N-methyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N'-propylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 8.410705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19035156
• LogD (pH = 7.4): 0.1535886
• Log P: 0.19084494
• 摩尔折射率: 84.2994 cm^3
• 极化性: 32.476032 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.16
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6