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

• ChemBase编号: 337370
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H22N4/c1-27(16-18-6-5-13-24-14-18)17-22-15-25-26-23(22)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,25,26)
• InChIKey: WEDLTCAIQDWOHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9366765
• LogD (pH = 7.4): 3.7013845
• Log P: 4.405928
• 摩尔折射率: 110.6442 cm^3
• 极化性: 44.98716 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.473454

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -3.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6