[3-(1H-imidazol-1-yl)propyl][(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 849524
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1([nH]nc(c1)C)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cc1n[nH]c(c1)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C17H22N6/c1-15-10-17(21-20-15)13-23(12-16-4-2-5-18-11-16)8-3-7-22-9-6-19-14-22/h2,4-6,9-11,14H,3,7-8,12-13H2,1H3,(H,20,21)
• InChIKey: QSJYAKMJTHRZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl][(3-methyl-1H-pyrazol-5-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(5-methyl-2H-pyrazol-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.87
• LOG S: 0.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.6549735
• LogD (pH = 7.4): 0.38917843
• Log P: 0.7438852
• 摩尔折射率: 92.0187 cm^3
• 极化性: 34.64935 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.608911
• 质子受体: 4
• 质子供体: 1