N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 533608
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCCc1c(ncs1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCCc1scnc1C
• InChI: InChI=1S/C14H15N5OS/c1-9-13(21-8-16-9)3-2-6-15-14(20)10-4-5-11-12(7-10)18-19-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,20)(H,17,18,19)
• InChIKey: ZLMDQFVPVLZFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.217288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7547549
• LogD (pH = 7.4): 1.6959466
• Log P: 1.7559038
• 摩尔折射率: 81.7398 cm^3
• 极化性: 31.266045 Å^3
• 极化表面积: 83.56 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: 1.73
• LOG S: -2.87
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5