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

• ChemBase编号: 370639
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C22H21N5/c1-27(15-21-11-12-23-16-24-21)14-20-13-25-26-22(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3,(H,25,26)
• InChIKey: PPGFXSVDOHOTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.473445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.482859
• LogD (pH = 7.4): 3.6884072
• Log P: 3.7815623
• 摩尔折射率: 108.9432 cm^3
• 极化性: 44.034657 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.71
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6