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

• ChemBase编号: 496674
• 分子式: C19H20F3N5O2
• 平均质量: 407.3896096
• 单一同位素质量: 407.15690957
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C)C)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5O2/c1-12-8-15(24-23-12)11-27(2)18(28)7-6-16-25-26-17(29-16)10-13-4-3-5-14(9-13)19(20,21)22/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,23,24)
• InChIKey: IENSGQMITCCASD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6878023
• LogD (pH = 7.4): 1.6879638
• Log P: 1.6879659
• 摩尔折射率: 101.997 cm^3
• 极化性: 36.573895 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -5.82
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7