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

• ChemBase编号: 649183
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N5/c1-30(17-24-22-9-5-6-10-23(22)27-28-24)16-21-15-26-29-25(21)20-13-11-19(12-14-20)18-7-3-2-4-8-18/h2-4,7-8,11-15H,5-6,9-10,16-17H2,1H3,(H,26,29)(H,27,28)
• InChIKey: BPTVIZHOMLFBLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.427196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6122668
• LogD (pH = 7.4): 5.0464683
• Log P: 5.2256045
• 摩尔折射率: 123.48 cm^3
• 极化性: 49.100933 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.74
• LOG S: -4.87
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6