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

• ChemBase编号: 335005
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(c(nn1)C1CCN(C2Cc3c(C2)cccc3)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cccn1
• InChI: InChI=1S/C21H26N6/c1-25-20(15-27-10-4-9-22-27)23-24-21(25)16-7-11-26(12-8-16)19-13-17-5-2-3-6-18(17)14-19/h2-6,9-10,16,19H,7-8,11-15H2,1H3
• InChIKey: VIOMPIHDCHUKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-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-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-methyl-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): -1.2821486
• LogD (pH = 7.4): 0.10106912
• Log P: 2.0659802
• 摩尔折射率: 119.4831 cm^3
• 极化性: 40.347897 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.06
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4