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

• ChemBase编号: 389404
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(n[nH]c2c1CCCCC2)CN(Cc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN5O/c1-26(12-18-15-8-3-2-4-10-17(15)23-24-18)13-20-22-19(25-27-20)11-14-7-5-6-9-16(14)21/h5-7,9H,2-4,8,10-13H2,1H3,(H,23,24)
• InChIKey: AGTSRQDJLCSTMX-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}({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

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): 3.9231725
• LogD (pH = 7.4): 4.066595
• Log P: 4.0687675
• 摩尔折射率: 103.999 cm^3
• 极化性: 38.242367 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6