dimethyl[1-(3-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]amine

• ChemBase编号: 735477
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n(ccn1)CCc1c[nH]nc1)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C18H23N5/c1-14(22(2)3)16-5-4-6-17(11-16)18-19-8-10-23(18)9-7-15-12-20-21-13-15/h4-6,8,10-14H,7,9H2,1-3H3,(H,20,21)
• InChIKey: UKWHNKURDOAANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{1-[2-(1H-pyrazol-4-yl)ethyl]imidazol-2-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-(3-{1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}phenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.468631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0540489
• LogD (pH = 7.4): 0.8852685
• Log P: 2.7785122
• 摩尔折射率: 105.0276 cm^3
• 极化性: 36.24605 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: 1.9
• LOG S: -2.07
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6