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

• ChemBase编号: 316307
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(nc(on1)CN(Cc1n[nH]c2c1CCCCC2)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C25H33N5O/c1-18-10-12-19(13-11-18)25(14-6-7-15-25)24-26-23(31-29-24)17-30(2)16-22-20-8-4-3-5-9-21(20)27-28-22/h10-13H,3-9,14-17H2,1-2H3,(H,27,28)
• InChIKey: JBOCQZMGNBKHEZ-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-[1-(4-methylphenyl)cyclopentyl]-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-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)methyl({3-[1-(4-methylphenyl)cyclopentyl]-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): 5.7748914
• LogD (pH = 7.4): 5.916091
• Log P: 5.9182234
• 摩尔折射率: 135.7935 cm^3
• 极化性: 46.958828 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.93
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6