1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 374754
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nnn(c1)CCN)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C16H18N6O2/c17-6-9-22-11-13(20-21-22)16(23)19-8-10-24-14-5-1-3-12-4-2-7-18-15(12)14/h1-5,7,11H,6,8-10,17H2,(H,19,23)
• InChIKey: SABKOLBHJXXLON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-(quinolin-8-yloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.70394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5158029
• LogD (pH = 7.4): -1.6867291
• Log P: 0.48511717
• 摩尔折射率: 99.3448 cm^3
• 极化性: 34.80549 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: -0.7
• LOG S: -2.29
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 7