N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 682566
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)c1ccccc1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H15N5OS/c1-22(12-17-19-14-9-5-6-10-16(14)25-17)18(24)15-11-23(21-20-15)13-7-3-2-4-8-13/h2-11H,12H2,1H3
• InChIKey: MMIVAWWLRQHHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.299846
• LogD (pH = 7.4): 3.299896
• Log P: 3.2998967
• 摩尔折射率: 96.2868 cm^3
• 极化性: 37.939606 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4