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

• ChemBase编号: 392829
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(on1)CCC(=O)N(Cc1n[nH]c2c1CCCC2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-14-7-3-4-8-15(14)21-22-19(28-25-21)11-12-20(27)26(2)13-18-16-9-5-6-10-17(16)23-24-18/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,23,24)
• InChIKey: URKTWZZGFKJHKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6226084
• LogD (pH = 7.4): 3.622719
• Log P: 3.6227205
• 摩尔折射率: 119.3675 cm^3
• 极化性: 40.778175 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6