dimethyl({2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl})amine

• ChemBase编号: 650043
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)CC(c1oc(cc1)C)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)Cn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-15-12-18(25-24-15)22-21(17-8-6-5-7-9-17)23-14-27(22)13-19(26(3)4)20-11-10-16(2)28-20/h5-12,14,19H,13H2,1-4H3,(H,24,25)
• InChIKey: APLGSAQRHMRYDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl})amine
• IUPAC传统名: dimethyl({2-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl})amine
• 别名: N,N-dimethyl-1-(5-methyl-2-furyl)-2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.779073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3484711
• LogD (pH = 7.4): 2.185791
• Log P: 3.097002
• 摩尔折射率: 111.6863 cm^3
• 极化性: 44.695812 Å^3
• 极化表面积: 62.88 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -4.15
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 6