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

• ChemBase编号: 505867
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n12c(nnc1CCN(Cc1n(c3ncccc3)ccc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H22N6/c1-2-7-18(8-3-1)22-25-24-21-11-14-26(15-16-28(21)22)17-19-9-6-13-27(19)20-10-4-5-12-23-20/h1-10,12-13H,11,14-17H2
• InChIKey: SNISDUAANNACQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC传统名: 2-[2-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)pyrrol-1-yl]pyridine
• 别名: 3-phenyl-7-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]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): 1.1369174
• LogD (pH = 7.4): 2.8081565
• Log P: 3.2055995
• 摩尔折射率: 132.2265 cm^3
• 极化性: 42.400112 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.11
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4