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

• ChemBase编号: 315081
• 分子式: C17H15F3N6O2
• 平均质量: 392.3352096
• 单一同位素质量: 392.12085841
• SMILES: n1nn(cn1)CCC(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6O2/c18-17(19,20)13-4-1-5-14(9-13)28-16-12(3-2-7-21-16)10-22-15(27)6-8-26-11-23-24-25-26/h1-5,7,9,11H,6,8,10H2,(H,22,27)
• InChIKey: XGITZWLIAJXQRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.265177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9637697
• LogD (pH = 7.4): 1.9638337
• Log P: 1.9638351
• 摩尔折射率: 106.0212 cm^3
• 极化性: 34.24169 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.37
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7