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

• ChemBase编号: 645305
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: n1(c2nc(C(=O)N3CC(c4ccc(cc4)Cl)OCC3)ccc2)cnnc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C18H16ClN5O2/c19-14-6-4-13(5-7-14)16-10-23(8-9-26-16)18(25)15-2-1-3-17(22-15)24-11-20-21-12-24/h1-7,11-12,16H,8-10H2
• InChIKey: NIIUTXZLVQBEPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0062692
• LogD (pH = 7.4): 2.0063696
• Log P: 2.006371
• 摩尔折射率: 109.0411 cm^3
• 极化性: 36.644543 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: 0.77
• LOG S: -2.55
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3