({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine

• ChemBase编号: 785754
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1[nH]c(c2c1CCCC2)CCNCc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1CNCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H27N3O/c1-15(2)14-24-20-10-6-3-7-16(20)13-21-12-11-19-17-8-4-5-9-18(17)22-23-19/h3,6-7,10,21H,1,4-5,8-9,11-14H2,2H3,(H,22,23)
• InChIKey: OSSUWIKFSMOMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• IUPAC传统名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amine
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.17048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5976988
• LogD (pH = 7.4): 1.9871105
• Log P: 3.6833227
• 摩尔折射率: 99.3152 cm^3
• 极化性: 37.99478 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -3.71
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 8