N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 393521
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-11(2)23-14(17-10)5-6-16-15(21)13-9-20(19-18-13)8-12-4-3-7-22-12/h9,12H,3-8H2,1-2H3,(H,16,21)
• InChIKey: CONDYMPAYQCMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.368492
• LogD (pH = 7.4): 1.3696288
• Log P: 1.3696618
• 摩尔折射率: 98.6714 cm^3
• 极化性: 32.871185 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -4.72
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6