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

• ChemBase编号: 536272
• 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)c1ncccc1)CN1CCOCC1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H22F3N7O2/c18-17(19,20)16(13-4-1-2-6-21-13)22-15(28)5-3-7-27-14(23-24-25-27)12-26-8-10-29-11-9-26/h1-2,4,6,16H,3,5,7-12H2,(H,22,28)
• InChIKey: ICFIAOHOQCEFLQ-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-2-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-2-yl)ethyl]butanamide
• 别名: 4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 8.976908
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.26792794
• LogD (pH = 7.4): 0.31368533
• Log P: 0.32449028
• 摩尔折射率: 109.8656 cm^3
• 极化性: 36.503754 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: -2.39
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8