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

• ChemBase编号: 228203
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H21N5O3/c1-10-13(11(2)23(3)22-10)9-19-16(24)8-15-18(26)20-14-7-5-4-6-12(14)17(25)21-15/h4-7,15H,8-9H2,1-3H3,(H,19,24)(H,20,26)(H,21,25)/t15-/m1/s1
• InChIKey: SZVFGTAFVMUWFG-OAHLLOKOSA-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-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(trimethylpyrazol-4-yl)methyl]acetamide

登记号

• PubChem SID: 164284113
• PubChem CID: 71755318

理论计算性质

• Acid pKa: 12.017788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.46147332
• LogD (pH = 7.4): 0.46351585
• Log P: 0.46355203
• 摩尔折射率: 108.8424 cm^3
• 极化性: 35.790257 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