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

• ChemBase编号: 444928
• 分子式: C17H15F3N6O2
• 平均质量: 392.3352096
• 单一同位素质量: 392.12085841
• SMILES: n1(nnnc1)[C@H](C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6O2/c1-11(26-10-23-24-25-26)15(27)22-9-12-4-3-7-21-16(12)28-14-6-2-5-13(8-14)17(18,19)20/h2-8,10-11H,9H2,1H3,(H,22,27)/t11-/m0/s1
• InChIKey: AWSZIFJHFNEUFL-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.053349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.295521
• LogD (pH = 7.4): 2.2955773
• Log P: 2.2955866
• 摩尔折射率: 105.8157 cm^3
• 极化性: 34.24133 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.64
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6