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

• ChemBase编号: 346746
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1(nccc1)c1ccc(CN(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H18N4/c1-20(14-16-4-2-9-18-12-16)13-15-5-7-17(8-6-15)21-11-3-10-19-21/h2-12H,13-14H2,1H3
• InChIKey: GKCGCFBFAACVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07354832
• LogD (pH = 7.4): 1.6997532
• Log P: 2.5072618
• 摩尔折射率: 85.4181 cm^3
• 极化性: 33.195595 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -0.84
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5