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

• ChemBase编号: 395574
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1nc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(n1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C20H20N6/c21-15-17-7-4-8-18(22-17)25-12-11-20-24-23-19(26(20)14-13-25)10-9-16-5-2-1-3-6-16/h1-8H,9-14H2
• InChIKey: VTBGPUZQRSBTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1074545
• LogD (pH = 7.4): 3.1098456
• Log P: 3.1098762
• 摩尔折射率: 102.4941 cm^3
• 极化性: 37.53576 Å^3
• 极化表面积: 70.63 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.62
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4