N-[(1-ethyl-1H-indazol-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 841135
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1n(c2c(c1CNC(=O)c1[nH]nnc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H14N6O/c1-2-19-12-6-4-3-5-9(12)10(17-19)7-14-13(20)11-8-15-18-16-11/h3-6,8H,2,7H2,1H3,(H,14,20)(H,15,16,18)
• InChIKey: VBOADUKBXAHEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.155709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4159999
• LogD (pH = 7.4): -0.61294234
• Log P: 0.50036234
• 摩尔折射率: 86.0251 cm^3
• 极化性: 28.452354 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.2
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4