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

• ChemBase编号: 403614
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)c1cc2nn[nH]c2cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)nn[nH]2)Cc1cscc1)C
• InChI: InChI=1S/C16H18N4OS/c1-3-11(2)20(9-12-6-7-22-10-12)16(21)13-4-5-14-15(8-13)18-19-17-14/h4-8,10-11H,3,9H2,1-2H3,(H,17,18,19)
• InChIKey: YTFUAOWRKVVGEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.203506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3992562
• LogD (pH = 7.4): 3.3383472
• Log P: 3.400095
• 摩尔折射率: 88.3397 cm^3
• 极化性: 34.050278 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5