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

• ChemBase编号: 774639
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n12c(nnc1CCN(c1c(c(ncc1)OC)C#N)CC2)C1OCCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCc2n(CC1)c(nn2)C1CCCO1
• InChI: InChI=1S/C17H20N6O2/c1-24-17-12(11-18)13(4-6-19-17)22-7-5-15-20-21-16(23(15)9-8-22)14-3-2-10-25-14/h4,6,14H,2-3,5,7-10H2,1H3
• InChIKey: CAWLZDCAQPYSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.72887224
• LogD (pH = 7.4): 0.73105055
• Log P: 0.7310784
• 摩尔折射率: 93.7461 cm^3
• 极化性: 34.314037 Å^3
• 极化表面积: 89.09 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.28
• 极化表面积: 89.09 Å^2
• 可自由旋转的化学键: 3