1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 313562
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H25N5OS/c1-17-6-2-3-7-18(17)14-26-16-20(22-23-26)21(27)25-10-5-9-24(11-12-25)15-19-8-4-13-28-19/h2-4,6-8,13,16H,5,9-12,14-15H2,1H3
• InChIKey: YBPKXTWQMQDYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3740526
• LogD (pH = 7.4): 3.0573828
• Log P: 3.486401
• 摩尔折射率: 123.89 cm^3
• 极化性: 42.31711 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5