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

• ChemBase编号: 226196
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1cn(nc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H17N5O3/c1-21-9-10(8-17-21)18-14(22)7-6-13-16(24)19-12-5-3-2-4-11(12)15(23)20-13/h2-5,8-9,13H,6-7H2,1H3,(H,18,22)(H,19,24)(H,20,23)/t13-/m1/s1
• InChIKey: CNQKTYQPJFKDBS-CYBMUJFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282106
• PubChem CID: 71692163

理论计算性质

• Acid pKa: 11.624895
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.71435446
• LogD (pH = 7.4): 0.7143522
• Log P: 0.71437705
• 摩尔折射率: 100.802 cm^3
• 极化性: 32.275547 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 4
• 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