5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 528930
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H20N6O/c22-14-18-8-7-17(15-23-18)21(28)26-11-10-20-25-24-19(27(20)13-12-26)9-6-16-4-2-1-3-5-16/h1-5,7-8,15H,6,9-13H2
• InChIKey: BRLMQEROQCQNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7048354
• LogD (pH = 7.4): 1.7053605
• Log P: 1.7053673
• 摩尔折射率: 106.6238 cm^3
• 极化性: 39.39531 Å^3
• 极化表面积: 87.7 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.76
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 4