N-methyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 486637
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1cscc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1cscc1
• InChI: InChI=1S/C13H12N4OS/c1-17(7-9-4-5-19-8-9)13(18)10-2-3-11-12(6-10)15-16-14-11/h2-6,8H,7H2,1H3,(H,14,15,16)
• InChIKey: UZLQHDIPNKWCEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-methyl-N-(thiophen-3-ylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-methyl-N-(3-thienylmethyl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.206649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1033568
• LogD (pH = 7.4): 2.0428555
• Log P: 2.1041896
• 摩尔折射率: 74.6483 cm^3
• 极化性: 28.530554 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3