{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine

• ChemBase编号: 325116
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1(ncc(c1)CNC(Cc1[nH]nc(c1)C)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CNC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C21H29N5/c1-4-5-6-18-7-9-21(10-8-18)26-15-19(14-23-26)13-22-16(2)11-20-12-17(3)24-25-20/h7-10,12,14-16,22H,4-6,11,13H2,1-3H3,(H,24,25)
• InChIKey: WCQPVRSTFKLGIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amine
• IUPAC传统名: {[1-(4-butylphenyl)pyrazol-4-yl]methyl}[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amine
• 别名: N-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methyl-1H-pyrazol-5-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.189011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9240167
• LogD (pH = 7.4): 2.2904959
• Log P: 4.021104
• 摩尔折射率: 108.5651 cm^3
• 极化性: 41.700016 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.19
• LOG S: -4.34
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 9