4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanamide

• ChemBase编号: 391918
• 分子式: C17H22F3N7O2
• 平均质量: 413.3974896
• 单一同位素质量: 413.17870764
• SMILES: c1(n(nnn1)CCCC(=O)NC(C(F)(F)F)c1cnccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22F3N7O2/c18-17(19,20)16(13-3-1-5-21-11-13)22-15(28)4-2-6-27-14(23-24-25-27)12-26-7-9-29-10-8-26/h1,3,5,11,16H,2,4,6-10,12H2,(H,22,28)
• InChIKey: AVOBVVBYVNXJQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanamide
• IUPAC传统名: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanamide
• 别名: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 9.098151
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.018608285
• LogD (pH = 7.4): 0.08169759
• Log P: 0.09082917
• 摩尔折射率: 110.3127 cm^3
• 极化性: 36.502712 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.16
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8