2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]morpholine

• ChemBase编号: 721511
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n12c(nnc1CCN(C(=O)C1OCCNC1)CC2)C(C)C
• Canonical SMILES: O=C(C1OCCNC1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C14H23N5O2/c1-10(2)13-17-16-12-3-5-18(6-7-19(12)13)14(20)11-9-15-4-8-21-11/h10-11,15H,3-9H2,1-2H3
• InChIKey: OUCKCJXJNUPXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.975237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9003391
• LogD (pH = 7.4): -1.2035072
• Log P: -0.7065612
• 摩尔折射率: 79.5932 cm^3
• 极化性: 30.294327 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.56
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 2