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

• ChemBase编号: 400027
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1nc(no1)CCc1ccccc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-25(13-18-16-9-5-6-10-17(16)22-23-18)14-20-21-19(24-26-20)12-11-15-7-3-2-4-8-15/h2-4,7-8H,5-6,9-14H2,1H3,(H,22,23)
• InChIKey: NIDNPWLZYNNNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-phenylethyl)-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): 3.773849
• LogD (pH = 7.4): 3.9195833
• Log P: 3.9217968
• 摩尔折射率: 103.7826 cm^3
• 极化性: 38.485985 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: 2.52
• LOG S: -4.07
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7