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

• ChemBase编号: 639373
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1nc2c(n1C)ccc(C(=O)NCCc1c(ncs1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)NCCc1scnc1C
• InChI: InChI=1S/C14H15N5OS/c1-9-13(21-8-16-9)5-6-15-14(20)10-3-4-12-11(7-10)17-18-19(12)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)
• InChIKey: PSWJSJZHVCWPTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.537242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4346824
• LogD (pH = 7.4): 1.4350071
• Log P: 1.4350113
• 摩尔折射率: 92.3112 cm^3
• 极化性: 31.187557 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.07
• LOG S: -4.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4