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

• ChemBase编号: 526456
• 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)NCCn1nc(cc1)C)c2
• Canonical SMILES: Cc1ccn(n1)CCNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C13H14N6O/c1-9-4-6-19(17-9)7-5-14-13(20)10-2-3-11-12(8-10)16-18-15-11/h2-4,6,8H,5,7H2,1H3,(H,14,20)(H,15,16,18)
• InChIKey: DSYRIFMVIBYINJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.216597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7346796
• LogD (pH = 7.4): 0.6764942
• Log P: 0.7365496
• 摩尔折射率: 85.6171 cm^3
• 极化性: 28.455328 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.69
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4