N-methyl-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 763762
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H19N5OS/c1-22(12-17-20-14-9-5-6-10-16(14)25-17)18(24)15-11-19-21-23(15)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
• InChIKey: JRYGWZREWDYHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-methyl-3-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-phenyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8108175
• LogD (pH = 7.4): 2.8112187
• Log P: 2.811224
• 摩尔折射率: 97.6705 cm^3
• 极化性: 36.904705 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: 2.72
• LOG S: -4.1
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4