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

• ChemBase编号: 326181
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1n(c(cc1C)C)CCCN(Cc1c(nc[nH]1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)CCCn1nc(cc1C)C
• InChI: InChI=1S/C14H23N5/c1-11-8-12(2)19(17-11)7-5-6-18(4)9-14-13(3)15-10-16-14/h8,10H,5-7,9H2,1-4H3,(H,15,16)
• InChIKey: CNGSNMGUFSFHJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2871916
• LogD (pH = 7.4): -0.47821587
• Log P: 0.46801603
• 摩尔折射率: 89.6235 cm^3
• 极化性: 29.48422 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.13
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6