1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 345059
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(c(nn1)C1CCN(C2Cc3c(C2)cccc3)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cccn1
• InChI: InChI=1S/C22H28N6/c1-2-28-21(16-27-11-5-10-23-27)24-25-22(28)17-8-12-26(13-9-17)20-14-18-6-3-4-7-19(18)15-20/h3-7,10-11,17,20H,2,8-9,12-16H2,1H3
• InChIKey: AXVVLAYOOVQIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92475283
• LogD (pH = 7.4): 0.4597113
• Log P: 2.4227881
• 摩尔折射率: 124.2317 cm^3
• 极化性: 42.19016 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 3.13
• LOG S: -3.61
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5