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

• ChemBase编号: 778138
• 分子式: C19H20FN5OS
• 平均质量: 385.4584032
• 单一同位素质量: 385.13725951
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H20FN5OS/c1-24(12-18-21-15-4-2-3-5-17(15)27-18)19(26)16-11-25(23-22-16)10-13-6-8-14(20)9-7-13/h6-9,11H,2-5,10,12H2,1H3
• InChIKey: DJKDNXSEZBSKJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.7917 cm^3
• 极化性: 37.729263 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4858835
• LogD (pH = 7.4): 3.4862847
• Log P: 3.4862897

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.03