2-[(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]acetamide

• ChemBase编号: 225987
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1c(n[nH]c1CC(C)C)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1n[nH]c(n1)CC(C)C
• InChI: InChI=1S/C17H20N6O3/c1-9(2)7-13-20-17(23-22-13)21-14(24)8-12-16(26)18-11-6-4-3-5-10(11)15(25)19-12/h3-6,9,12H,7-8H2,1-2H3,(H,18,26)(H,19,25)(H2,20,21,22,23,24)/t12-/m1/s1
• InChIKey: BZUOFTJRONLGMS-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-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]acetamide

登记号

• PubChem SID: 164281897
• PubChem CID: 71691979

理论计算性质

• Acid pKa: 11.08293
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8494929
• LogD (pH = 7.4): 1.8494073
• Log P: 1.8494945
• 摩尔折射率: 98.1683 cm^3
• 极化性: 35.098618 Å^3
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 5
• 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