{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 860186
• 分子式: C21H24F3N5O
• 平均质量: 419.4433696
• 单一同位素质量: 419.19329507
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc(no1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N5O/c1-29(12-18-16-8-3-2-4-9-17(16)26-27-18)13-20-25-19(28-30-20)11-14-6-5-7-15(10-14)21(22,23)24/h5-7,10H,2-4,8-9,11-13H2,1H3,(H,26,27)
• InChIKey: ZYHGLEBNGXAIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 15.422957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.654275
• LogD (pH = 7.4): 4.797944
• Log P: 4.800121
• 摩尔折射率: 109.7563 cm^3
• 极化性: 39.64034 Å^3
• 极化表面积: 70.84 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: 3.59
• LOG S: -5.48
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6