methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine

• ChemBase编号: 362856
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: n1n(cc(n1)CN(Cc1cn(nc1)C)C)C1CCNCC1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCNCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C14H23N7/c1-19(8-12-7-16-20(2)9-12)10-13-11-21(18-17-13)14-3-5-15-6-4-14/h7,9,11,14-15H,3-6,8,10H2,1-2H3
• InChIKey: AAENCDCZTCGMCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl]{[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl}amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0119224
• LogD (pH = 7.4): -2.7865682
• Log P: -0.16080995
• 摩尔折射率: 105.0113 cm^3
• 极化性: 31.396818 Å^3

Provided by Chembridge

• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.59