5-ethyl-2-{1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}pyridine

• ChemBase编号: 486719
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(nnc(c1)c1ncc(cc1)CC)[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1n1nnc(c1)c1ccc(cn1)CC)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-5-13-6-7-14(18-8-13)15-9-22(20-19-15)16-10-21(12(2)3)11-17(16)23-4/h6-9,12,16-17H,5,10-11H2,1-4H3/t16-,17-/m0/s1
• InChIKey: OFZXXGOIZYVZEE-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 5-ethyl-2-{1-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28629234
• LogD (pH = 7.4): 1.3425655
• Log P: 2.8725348
• 摩尔折射率: 100.7973 cm^3
• 极化性: 36.07484 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.64
• LOG S: -1.89
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5