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

• ChemBase编号: 327005
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n12c(nnc1CCc1ccccc1)CCN(c1nccc(C#N)c1)CC2
• Canonical SMILES: N#Cc1ccnc(c1)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C20H20N6/c21-15-17-8-10-22-20(14-17)25-11-9-19-24-23-18(26(19)13-12-25)7-6-16-4-2-1-3-5-16/h1-5,8,10,14H,6-7,9,11-13H2
• InChIKey: LTCWJGSQGXZUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7217138
• LogD (pH = 7.4): 2.7239966
• Log P: 2.724026
• 摩尔折射率: 102.8661 cm^3
• 极化性: 37.529682 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: 1.82
• LOG S: -3.53
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 4