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

• ChemBase编号: 468084
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: n1c(scc1CN(C(=O)c1cc2nn[nH]c2cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5OS/c1-23(18(24)13-7-8-15-16(9-13)21-22-20-15)10-14-11-25-17(19-14)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,20,21,22)
• InChIKey: PJBCEJLNKJDBOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.205969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0878408
• LogD (pH = 7.4): 3.0273576
• Log P: 3.0887825
• 摩尔折射率: 107.3303 cm^3
• 极化性: 37.927124 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4