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

• ChemBase编号: 226086
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1c(n[nH]c1CC(C)C)NC(=O)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(Nc1n[nH]c(n1)CC(C)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H22N6O3/c1-10(2)9-14-21-18(24-23-14)22-15(25)8-7-13-17(27)19-12-6-4-3-5-11(12)16(26)20-13/h3-6,10,13H,7-9H2,1-2H3,(H,19,27)(H,20,26)(H2,21,22,23,24,25)/t13-/m1/s1
• InChIKey: WTZWJWXQHSZCSS-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-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propanamide
• IUPAC传统名: 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]propanamide

登记号

• PubChem SID: 164281996
• PubChem CID: 71692065

理论计算性质

• Acid pKa: 11.08902
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.138154
• LogD (pH = 7.4): 2.1380696
• Log P: 2.1381557
• 摩尔折射率: 102.9233 cm^3
• 极化性: 36.927677 Å^3
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 6
• 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