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

• ChemBase编号: 346552
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• InChI: InChI=1S/C17H17FN6O/c18-14-3-1-12(2-4-14)16(13-5-8-20-9-6-13)21-17(25)15-11-24(10-7-19)23-22-15/h1-6,8-9,11,16H,7,10,19H2,(H,21,25)
• InChIKey: SKZYVWPFWPEXTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7594795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9890891
• LogD (pH = 7.4): -1.0562918
• Log P: 1.1171557
• 摩尔折射率: 101.8262 cm^3
• 极化性: 34.055412 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.7
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6