(butan-2-yl)({[4-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 701568
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(nccc1)c1ccc(CN(Cc2ccncc2)C(CC)C)cc1
• Canonical SMILES: CCC(N(Cc1ccncc1)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H24N4/c1-3-17(2)23(16-19-9-12-21-13-10-19)15-18-5-7-20(8-6-18)24-14-4-11-22-24/h4-14,17H,3,15-16H2,1-2H3
• InChIKey: HTXDJPFRSXRNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)({[4-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[4-(pyrazol-1-yl)phenyl]methyl}(pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[4-(1H-pyrazol-1-yl)benzyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.550344
• LogD (pH = 7.4): 2.0921857
• Log P: 3.803167
• 摩尔折射率: 99.1095 cm^3
• 极化性: 38.735462 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.36
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7