2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 228162
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H15N5O3/c1-20-8-9(7-16-20)17-13(21)6-12-15(23)18-11-5-3-2-4-10(11)14(22)19-12/h2-5,7-8,12H,6H2,1H3,(H,17,21)(H,18,23)(H,19,22)/t12-/m1/s1
• InChIKey: WAFOEQRJZLJXLE-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methylpyrazol-4-yl)acetamide

登记号

• PubChem SID: 164284072
• PubChem CID: 71755278

理论计算性质

• Acid pKa: 11.586111
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.42569327
• LogD (pH = 7.4): 0.42568868
• Log P: 0.42571586
• 摩尔折射率: 96.047 cm^3
• 极化性: 30.447277 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 3
• 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