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

• ChemBase编号: 665795
• 分子式: C20H18ClN5O3
• 平均质量: 411.84162
• 单一同位素质量: 411.10981714
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)CCc1nc(no1)c1occc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1ccc(cc1)Cl)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H18ClN5O3/c1-13-11-22-26(12-14-4-6-15(21)7-5-14)20(13)23-17(27)8-9-18-24-19(25-29-18)16-3-2-10-28-16/h2-7,10-11H,8-9,12H2,1H3,(H,23,27)
• InChIKey: XGOGIYOYKHUKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8054464
• LogD (pH = 7.4): 3.8055062
• Log P: 3.8055072
• 摩尔折射率: 130.7027 cm^3
• 极化性: 40.770954 Å^3
• 极化表面积: 98.98 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: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.33
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 7