1-(2-aminoethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 347579
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nnn(c1)CCN)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-12(14-7-6-13-4-2-3-5-15(13)10-14)19-17(23)16-11-22(9-8-18)21-20-16/h6-7,10-12H,2-5,8-9,18H2,1H3,(H,19,23)
• InChIKey: HDLVCFSCHDRWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.839721
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7232538
• LogD (pH = 7.4): 0.104768276
• Log P: 2.2767153
• 摩尔折射率: 101.3849 cm^3
• 极化性: 33.98954 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.02
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5