N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 545728
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nnn(c1)CC1OCCC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1nnn(c1)CC1CCCO1)C
• InChI: InChI=1S/C16H24N6O2/c1-4-22-12(3)14(11(2)19-22)8-17-16(23)15-10-21(20-18-15)9-13-6-5-7-24-13/h10,13H,4-9H2,1-3H3,(H,17,23)
• InChIKey: UNOKNGNQUUPOCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.608192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.737113
• LogD (pH = 7.4): 0.73901
• Log P: 0.7390584
• 摩尔折射率: 113.182 cm^3
• 极化性: 33.629734 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 0.17
• LOG S: -4.56
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5