2-(1-benzothiophen-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazole

• ChemBase编号: 851489
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(n2c(nn1)CCCCC2)Cn1c(c2sc3c(c2)cccc3)ncc1
• Canonical SMILES: C1CCc2n(CC1)c(nn2)Cn1ccnc1c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H19N5S/c1-2-8-17-21-22-18(24(17)10-5-1)13-23-11-9-20-19(23)16-12-14-6-3-4-7-15(14)25-16/h3-4,6-7,9,11-12H,1-2,5,8,10,13H2
• InChIKey: NTLAGLMGCFLZLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(1-benzothiophen-2-yl)-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazole
• 别名: 3-{[2-(1-benzothien-2-yl)-1H-imidazol-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9237266
• LogD (pH = 7.4): 3.1534164
• Log P: 3.157552
• 摩尔折射率: 110.6806 cm^3
• 极化性: 39.20754 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3