N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 687110
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCSc1n(ccn1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCSc1nccn1C
• InChI: InChI=1S/C13H14N6OS/c1-19-6-4-15-13(19)21-7-5-14-12(20)9-2-3-10-11(8-9)17-18-16-10/h2-4,6,8H,5,7H2,1H3,(H,14,20)(H,16,17,18)
• InChIKey: LAEJVPNUDWCKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1568536
• LogD (pH = 7.4): 1.2724228
• Log P: 1.3353071
• 摩尔折射率: 82.4091 cm^3
• 极化性: 31.53087 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.76
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5