N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 844434
• 分子式: C18H14ClFN6OS
• 平均质量: 416.8597632
• 单一同位素质量: 416.062236
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C18H14ClFN6OS/c1-25(8-11-2-5-15-16(6-11)23-28-22-15)18(27)17-10-26(24-21-17)9-12-3-4-13(20)7-14(12)19/h2-7,10H,8-9H2,1H3
• InChIKey: STWVUOKHMLMHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-chloro-4-fluorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0433946
• LogD (pH = 7.4): 4.0433946
• Log P: 4.0433946
• 摩尔折射率: 116.547 cm^3
• 极化性: 39.82699 Å^3
• 极化表面积: 76.8 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: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.07
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5