2-[1-(2-hydroxyethyl)-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 602806
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: c1(nc(nn1CCO)CC(=O)N)[C@@H]1[C@H](C(=O)N2CCCC2)CCCC1
• Canonical SMILES: OCCn1nc(nc1[C@H]1CCCC[C@H]1C(=O)N1CCCC1)CC(=O)N
• InChI: InChI=1S/C17H27N5O3/c18-14(24)11-15-19-16(22(20-15)9-10-23)12-5-1-2-6-13(12)17(25)21-7-3-4-8-21/h12-13,23H,1-11H2,(H2,18,24)/t12-,13+/m0/s1
• InChIKey: MOZBAEGGNQONDP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxyethyl)-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxyethyl)-5-[(1S,2R)-2-(pyrrolidine-1-carbonyl)cyclohexyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-hydroxyethyl)-5-[(1S*,2R*)-2-(pyrrolidin-1-ylcarbonyl)cyclohexyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.167974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03467552
• LogD (pH = 7.4): 0.03469755
• Log P: 0.034697838
• 摩尔折射率: 104.2579 cm^3
• 极化性: 35.45002 Å^3
• 极化表面积: 114.34 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: 2
• Log P: -0.92
• LOG S: -2.27
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 6