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

• ChemBase编号: 834221
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(ncc(c1)CN(Cc1[nH]ncc1)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN(Cc1ccn[nH]1)C
• InChI: InChI=1S/C19H25N5/c1-3-4-5-16-6-8-19(9-7-16)24-14-17(12-21-24)13-23(2)15-18-10-11-20-22-18/h6-12,14H,3-5,13,15H2,1-2H3,(H,20,22)
• InChIKey: QFLYPRJWRFMTKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.998336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.589128
• LogD (pH = 7.4): 3.7202897
• Log P: 3.7962468
• 摩尔折射率: 99.9841 cm^3
• 极化性: 38.17009 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -3.95
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 8