1-(2-aminoethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 322568
• 分子式: C18H17F3N6O2
• 平均质量: 406.3617896
• 单一同位素质量: 406.13650847
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N6O2/c19-18(20,21)13-4-1-5-14(9-13)29-17-12(3-2-7-23-17)10-24-16(28)15-11-27(8-6-22)26-25-15/h1-5,7,9,11H,6,8,10,22H2,(H,24,28)
• InChIKey: SXQPMKRLYUOTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.578079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.837205
• LogD (pH = 7.4): -0.008886628
• Log P: 2.0552673
• 摩尔折射率: 109.855 cm^3
• 极化性: 36.29452 Å^3
• 极化表面积: 107.95 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: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.41
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 7