(1R,2S)-1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 765809
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(c2nnn(c2)C2CCNCC2)ncc1)[C@H]1[C@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1n1ccnc1c1nnn(c1)C1CCNCC1)cccc2
• InChI: InChI=1S/C19H22N6O/c26-17-11-13-3-1-2-4-15(13)18(17)24-10-9-21-19(24)16-12-25(23-22-16)14-5-7-20-8-6-14/h1-4,9-10,12,14,17-18,20,26H,5-8,11H2/t17-,18+/m0/s1
• InChIKey: LYILTQYSYQAQGL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-1-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1R,2S)-1-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}-2,3-dihydro-1H-inden-2-ol
• 别名: (1R,2S)-1-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.2801695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9055247
• LogD (pH = 7.4): -1.2355427
• Log P: 1.3736086
• 摩尔折射率: 119.6108 cm^3
• 极化性: 38.12848 Å^3
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.17
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 3