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

• ChemBase编号: 514596
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1sccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)CC1CCCO1)Cc1cccs1
• InChI: InChI=1S/C15H20N4O3S/c20-6-5-18(10-13-4-2-8-23-13)15(21)14-11-19(17-16-14)9-12-3-1-7-22-12/h2,4,8,11-12,20H,1,3,5-7,9-10H2
• InChIKey: VCPRKXWRIKUZKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0699142
• LogD (pH = 7.4): 1.0699143
• Log P: 1.0699143
• 摩尔折射率: 97.8677 cm^3
• 极化性: 32.69928 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 0.17
• LOG S: -2.75
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7