methyl({[4-(1H-pyrazol-5-yl)phenyl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 733107
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1([nH]ncc1)c1ccc(CN(Cc2cnccc2)C)cc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H18N4/c1-21(13-15-3-2-9-18-11-15)12-14-4-6-16(7-5-14)17-8-10-19-20-17/h2-11H,12-13H2,1H3,(H,19,20)
• InChIKey: CEZABXJSWHFQMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.04467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16779976
• LogD (pH = 7.4): 1.5959542
• Log P: 2.2928538
• 摩尔折射率: 85.7575 cm^3
• 极化性: 33.89691 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.44
• LOG S: -2.66
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5