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

• ChemBase编号: 374152
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C24H31N5O2/c1-29(17-21-19-12-6-7-13-20(19)25-26-21)24(30)16-15-23-28-27-22(31-23)14-8-5-11-18-9-3-2-4-10-18/h2-4,9-10H,5-8,11-17H2,1H3,(H,25,26)
• InChIKey: UPJPRVDEVAEMFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• 别名: N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-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): 3.160498
• LogD (pH = 7.4): 3.1606085
• Log P: 3.16061
• 摩尔折射率: 122.1903 cm^3
• 极化性: 45.54308 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -6.4
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 10