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

• ChemBase编号: 226107
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: n12c(nnc1CCCCCNC(=O)CCC1NC(=O)c3c(NC1=O)cccc3)cccc2
• Canonical SMILES: O=C(CCC1NC(=O)c2c(NC1=O)cccc2)NCCCCCc1nnc2n1cccc2
• InChI: InChI=1S/C23H26N6O3/c30-21(13-12-18-23(32)25-17-9-4-3-8-16(17)22(31)26-18)24-14-6-1-2-10-19-27-28-20-11-5-7-15-29(19)20/h3-5,7-9,11,15,18H,1-2,6,10,12-14H2,(H,24,30)(H,25,32)(H,26,31)
• InChIKey: ORYIXRLEAQRVMB-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-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)propanamide
• IUPAC传统名: 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pentyl)propanamide

登记号

• PubChem SID: 164282017
• PubChem CID: 71692084

理论计算性质

• Acid pKa: 12.031941
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3059893
• LogD (pH = 7.4): 1.3072258
• Log P: 1.3072513
• 摩尔折射率: 123.0308 cm^3
• 极化性: 44.88246 Å^3
• 极化表面积: 117.49 Å^2
• 可自由旋转的化学键: 9
• 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