{2-oxo-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}urea

• ChemBase编号: 499423
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C17H22N6O2/c18-17(25)19-12-16(24)22-9-8-15-21-20-14(23(15)11-10-22)7-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H3,18,19,25)
• InChIKey: XBROKYQSGPLIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethylurea
• 别名: N-{2-oxo-2-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.553867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6124414
• LogD (pH = 7.4): -0.6119167
• Log P: -0.61191
• 摩尔折射率: 94.2408 cm^3
• 极化性: 35.140034 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.86
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5