5-methyl-3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 421002
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2nc(no2)Cc2ncccc2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1onc(n1)Cc1ccccn1
• InChI: InChI=1S/C16H17N5O/c1-10-5-6-13-12(8-10)15(20-19-13)16-18-14(21-22-16)9-11-4-2-3-7-17-11/h2-4,7,10H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: RSLHCHSEYYJFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 5-methyl-3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 5-methyl-3-[3-(2-pyridinylmethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 9.735886
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0940452
• LogD (pH = 7.4): 3.1043491
• Log P: 3.1064503
• 摩尔折射率: 93.765 cm^3
• 极化性: 31.31171 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.83
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3