(3S)-3-ethyl-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]morpholine

• ChemBase编号: 355821
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: n1(c2ncc(C(=O)N3[C@H](COCC3)CC)cc2)cnnc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C14H17N5O2/c1-2-12-8-21-6-5-19(12)14(20)11-3-4-13(15-7-11)18-9-16-17-10-18/h3-4,7,9-10,12H,2,5-6,8H2,1H3/t12-/m0/s1
• InChIKey: IJHJRYXHGZLFOU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-carbonyl]morpholine
• IUPAC传统名: (3S)-3-ethyl-4-[6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]morpholine
• 别名: (3S)-3-ethyl-4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17092578
• LogD (pH = 7.4): 0.17132801
• Log P: 0.17133315
• 摩尔折射率: 89.2683 cm^3
• 极化性: 28.865387 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.14
• LOG S: -1.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3