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

• ChemBase编号: 394223
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c2nc(C(=O)N3CC(OCC3)CCCC(C)C)ccc2)cnnc1
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cccc(n1)n1cnnc1)C
• InChI: InChI=1S/C18H25N5O2/c1-14(2)5-3-6-15-11-22(9-10-25-15)18(24)16-7-4-8-17(21-16)23-12-19-20-13-23/h4,7-8,12-15H,3,5-6,9-11H2,1-2H3
• InChIKey: PKNWRUUUCBCVPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1778069
• LogD (pH = 7.4): 2.1779072
• Log P: 2.1779087
• 摩尔折射率: 107.2479 cm^3
• 极化性: 36.20588 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.08
• LOG S: -2.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6