N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 517904
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(c(n2ncnc2)cccc1)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H20N6O2/c26-19(16-5-1-2-6-17(16)25-14-20-13-23-25)22-12-15-4-3-7-21-18(15)24-8-10-27-11-9-24/h1-7,13-14H,8-12H2,(H,22,26)
• InChIKey: PJLXPIRANBKVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.958437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7719508
• LogD (pH = 7.4): 1.4156784
• Log P: 1.4376627
• 摩尔折射率: 103.8412 cm^3
• 极化性: 38.371403 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 0.28
• LOG S: -3.41
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5