N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 330308
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(c2c(c1CNC(=O)CCc1nc(no1)c1ccccc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-2-26-18-11-7-6-10-16(18)17(24-26)14-22-19(27)12-13-20-23-21(25-28-20)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,27)
• InChIKey: HOHPVVBWNVDMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.140363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2686453
• LogD (pH = 7.4): 3.2686493
• Log P: 3.2686493
• 摩尔折射率: 128.2082 cm^3
• 极化性: 41.79624 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.81
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7