N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 821239
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H27N5O2/c1-4-6-17-13-18(23-22-17)14-26(3)21(27)10-9-19-24-25-20(28-19)12-16-8-5-7-15(2)11-16/h5,7-8,11,13H,4,6,9-10,12,14H2,1-3H3,(H,22,23)
• InChIKey: NRVITEZRDMSCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: N-methyl-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.40005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2904885
• LogD (pH = 7.4): 2.290628
• Log P: 2.2906299
• 摩尔折射率: 110.1895 cm^3
• 极化性: 40.823315 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -5.7
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7