(2-{2-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 335919
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)13-14-25-12-9-21-19(25)15-7-10-26(11-8-15)20(27)18-16-5-3-4-6-17(16)22-23-18/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,22,23)
• InChIKey: PKKRSHXGGHJJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(1H-indazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 10.220793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9992738
• LogD (pH = 7.4): -0.03489131
• Log P: 1.2564294
• 摩尔折射率: 106.6804 cm^3
• 极化性: 41.18478 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.29
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5