[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 783365
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1n(ccn1)CC)C)C
• Canonical SMILES: CCn1ccnc1CN(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H25N5/c1-5-20-10-8-16-15(20)11-19(4)9-6-7-14-12(2)17-18-13(14)3/h8,10H,5-7,9,11H2,1-4H3,(H,17,18)
• InChIKey: NOAZNNPDRHHOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3488429
• LogD (pH = 7.4): 1.190354
• Log P: 1.5426415
• 摩尔折射率: 83.925 cm^3
• 极化性: 31.324575 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.97
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7