methyl(oxan-4-ylmethyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 790968
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C23H27N3O/c1-26(16-18-11-13-27-14-12-18)17-22-15-24-25-23(22)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,15,18H,11-14,16-17H2,1H3,(H,24,25)
• InChIKey: RKSPUSDVOPJOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-4-ylmethyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl(oxan-4-ylmethyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.473578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9032697
• LogD (pH = 7.4): 2.070263
• Log P: 4.3209143
• 摩尔折射率: 111.482 cm^3
• 极化性: 45.40681 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.79
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6