1-(1H-indazole-3-carbonyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

• ChemBase编号: 591540
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(CN(c2nc(on2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1noc(n1)C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N6O3/c1-10-17-16(20-25-10)22-7-6-21(8-11(23)9-22)15(24)14-12-4-2-3-5-13(12)18-19-14/h2-5,11,23H,6-9H2,1H3,(H,18,19)
• InChIKey: WOWQXZCLAVGNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazole-3-carbonyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-indazole-3-carbonyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol
• 别名: 1-(1H-indazol-3-ylcarbonyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.194672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5679216
• LogD (pH = 7.4): 0.5672526
• Log P: 0.5679318
• 摩尔折射率: 92.0868 cm^3
• 极化性: 34.240574 Å^3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.31
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 2