methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 714991
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(on1)CN(Cc1n[nH]c2c1CCCC2)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H31N5O/c1-17-9-11-18(12-10-17)24(13-5-6-14-24)23-25-22(30-28-23)16-29(2)15-21-19-7-3-4-8-20(19)26-27-21/h9-12H,3-8,13-16H2,1-2H3,(H,26,27)
• InChIKey: IJTMVLIHKMOPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-{3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3546553
• LogD (pH = 7.4): 5.4958515
• Log P: 5.4979844
• 摩尔折射率: 131.1925 cm^3
• 极化性: 45.116833 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: 4.2
• LOG S: -5.57
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6