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

• ChemBase编号: 696044
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: n1(c2cc(C(=O)N3CC(c4ccc(cc4)Cl)OCC3)ccn2)cnnc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C18H16ClN5O2/c19-15-3-1-13(2-4-15)16-10-23(7-8-26-16)18(25)14-5-6-20-17(9-14)24-11-21-22-12-24/h1-6,9,11-12,16H,7-8,10H2
• InChIKey: YTFPKWPQXCOYDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6202126
• LogD (pH = 7.4): 1.6205167
• Log P: 1.6205206
• 摩尔折射率: 109.4131 cm^3
• 极化性: 36.639618 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: 0.39
• LOG S: -2.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3