methyl[(4-methyl-1H-imidazol-5-yl)methyl][(5-propyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 660081
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: c1(c(nc[nH]1)C)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1[nH]cnc1C)C
• InChI: InChI=1S/C13H21N5/c1-4-5-11-6-12(17-16-11)7-18(3)8-13-10(2)14-9-15-13/h6,9H,4-5,7-8H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: YCTLBNXGQNMAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl][(5-propyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl][(5-propyl-1H-pyrazol-3-yl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.895183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11055035
• LogD (pH = 7.4): 1.055779
• Log P: 1.1243253
• 摩尔折射率: 74.077 cm^3
• 极化性: 27.799963 Å^3

Provided by Chembridge

• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.04