1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 502545
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C15H21N5O2S/c16-4-5-20-10-14(17-18-20)15(21)19(8-12-3-7-23-11-12)9-13-2-1-6-22-13/h3,7,10-11,13H,1-2,4-6,8-9,16H2
• InChIKey: WCDOYXJJEWQOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1694028
• LogD (pH = 7.4): -1.3416581
• Log P: 0.83059305
• 摩尔折射率: 99.7411 cm^3
• 极化性: 33.557858 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.91
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7