3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 226097
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n12c(nnc1cccc2)CNC(=O)CCC1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(NCc1nnc2n1cccc2)CCC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H18N6O3/c26-17(20-11-16-24-23-15-7-3-4-10-25(15)16)9-8-14-19(28)21-13-6-2-1-5-12(13)18(27)22-14/h1-7,10,14H,8-9,11H2,(H,20,26)(H,21,28)(H,22,27)
• InChIKey: UOMVPXGOPAXKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

登记号

• PubChem SID: 164282007
• PubChem CID: 71692075

理论计算性质

• Acid pKa: 11.989108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.10767526
• LogD (pH = 7.4): -0.10757194
• Log P: -0.10755993
• 摩尔折射率: 104.3744 cm^3
• 极化性: 37.624763 Å^3
• 极化表面积: 117.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds