3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 689718
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(onc1CNC(=O)CCc1c2c(n[nH]1)CCCC2)c1sccc1
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H19N5O2S/c23-16(8-7-13-11-4-1-2-5-12(11)20-21-13)18-10-15-19-17(24-22-15)14-6-3-9-25-14/h3,6,9H,1-2,4-5,7-8,10H2,(H,18,23)(H,20,21)
• InChIKey: XITPMLORMVETHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.81981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5260718
• LogD (pH = 7.4): 2.5269449
• Log P: 2.5269575
• 摩尔折射率: 106.1937 cm^3
• 极化性: 35.905045 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6