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

• ChemBase编号: 327732
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1nc(no1)Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C19H22FN5O/c1-25(11-17-14-7-3-5-9-16(14)22-23-17)12-19-21-18(24-26-19)10-13-6-2-4-8-15(13)20/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,22,23)
• InChIKey: TUCZCTRKMAYWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-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): 3.5029361
• LogD (pH = 7.4): 3.646356
• Log P: 3.6485283
• 摩尔折射率: 99.398 cm^3
• 极化性: 36.407867 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: 2.29
• LOG S: -3.95
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6