N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 737136
• 分子式: C16H14F2N6O2
• 平均质量: 360.3181664
• 单一同位素质量: 360.11463016
• SMILES: n1nn(cn1)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H14F2N6O2/c17-13-4-3-12(8-14(13)18)26-16-11(2-1-6-19-16)9-20-15(25)5-7-24-10-21-22-23-24/h1-4,6,8,10H,5,7,9H2,(H,20,25)
• InChIKey: IGDZSCLYEOZNDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.365511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3713254
• LogD (pH = 7.4): 1.3713893
• Log P: 1.3713905
• 摩尔折射率: 100.4803 cm^3
• 极化性: 32.530533 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.72
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7