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

• ChemBase编号: 484465
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: c1(nnc(o1)CCC(=O)N(Cc1[nH]ncc1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)Cc1ccn[nH]1
• InChI: InChI=1S/C20H22ClN5O2/c1-26(13-16-9-12-22-23-16)18(27)8-7-17-24-25-19(28-17)20(10-2-11-20)14-3-5-15(21)6-4-14/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,22,23)
• InChIKey: WVHMPSDNKYHKPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.97441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1328278
• LogD (pH = 7.4): 2.1329703
• Log P: 2.1329734
• 摩尔折射率: 118.4468 cm^3
• 极化性: 40.314377 Å^3
• 极化表面积: 87.91 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: 0.78
• LOG S: -5.8
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7