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

• ChemBase编号: 579290
• 分子式: C17H17FN6O2
• 平均质量: 356.3542832
• 单一同位素质量: 356.13970203
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H17FN6O2/c18-13-5-1-2-6-15(13)26-17-12(4-3-8-20-17)10-21-16(25)14-11-24(9-7-19)23-22-14/h1-6,8,11H,7,9-10,19H2,(H,21,25)
• InChIKey: IXMLXZUVYLUYMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5723407
• LogD (pH = 7.4): -0.7440314
• Log P: 1.3198954
• 摩尔折射率: 104.0977 cm^3
• 极化性: 34.833466 Å^3
• 极化表面积: 107.95 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: 2
• Log P: -0.05
• LOG S: -3.07
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 7