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

• ChemBase编号: 845084
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCc1n(ncc1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCc1ccnn1C
• InChI: InChI=1S/C13H14N6O/c1-19-10(5-7-15-19)4-6-14-13(20)9-2-3-11-12(8-9)17-18-16-11/h2-3,5,7-8H,4,6H2,1H3,(H,14,20)(H,16,17,18)
• InChIKey: JEEFASSGUSUJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[2-(2-methylpyrazol-3-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5069609
• LogD (pH = 7.4): 0.44791827
• Log P: 0.50789255
• 摩尔折射率: 86.2921 cm^3
• 极化性: 28.453907 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: 0.39
• LOG S: -1.5
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4