7-methyl-3-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-2-(thiophen-2-yl)quinoline

• ChemBase编号: 440517
• 分子式: C22H23N5S
• 平均质量: 389.51652
• 单一同位素质量: 389.16741676
• SMILES: n12c(nnc1C)CCN(Cc1c(nc3c(c1)ccc(c3)C)c1sccc1)CC2
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCn2c(CC1)nnc2C)c1cccs1
• InChI: InChI=1S/C22H23N5S/c1-15-5-6-17-13-18(22(23-19(17)12-15)20-4-3-11-28-20)14-26-8-7-21-25-24-16(2)27(21)10-9-26/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: RUSFDKYBABJPQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-({3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-2-(thiophen-2-yl)quinoline
• IUPAC传统名: 7-methyl-3-({3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-2-(thiophen-2-yl)quinoline
• 别名: 3-methyl-7-{[7-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2455871
• LogD (pH = 7.4): 2.979106
• Log P: 3.5268888
• 摩尔折射率: 114.3957 cm^3
• 极化性: 45.498608 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3